#Smiles1	Smile2	nArom	aromList
CC1=CC(=O)C=CC1=O	CC1=CC(=O)C=CC1=O	0	[]
S(SC1=NC2=CC=CC=C2S1)C3=NC4=C(S3)C=CC=C4	c1ccc2nc(SSc3sc4ccccc4n3)sc2c1	18	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
OC1=C(Cl)C=C(C=C1[N+]([O-])=O)[N+]([O-])=O	[O-][N+](=O)c1cc(Cl)c(O)c([N+](=O)[O-])c1	6	[1, 2, 4, 5, 6, 7]
[O-][N+](=O)C1=CNC(=N)S1	[O-][N+](=O)c1sc(=N)[nH]c1	5	[3, 4, 5, 6, 8]
NC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O	Nc1ccc2C(=O)c3ccccc3C(=O)c2c1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
OC(=O)C1=C(C=CC=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4Br)O)Br	OC(=O)c1ccccc1c1c2ccc(O)c(Br)c2oc2c(Br)c(=O)ccc12	20	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 15, 16, 17, 18, 19, 20, 21, 22, 23]
CN(C)C1=C(Cl)C(=O)C2=C(C=CC=C2)C1=O	CN(C)C1=C(Cl)C(=O)c2ccccc2C1=O	6	[8, 9, 10, 11, 12, 13]
CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+]([O-])=O	Cc1ccc2C(=O)c3ccccc3C(=O)c2c1[N+](=O)[O-]	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
CC(=NO)C(C)=NO	CC(=NO)C(=NO)C	0	[]
C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3	c1ccc(P(c2ccccc2)c2ccccc2)cc1	18	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CC(C)(C)C1=C(O)C=C(C(=C1)O)C(C)(C)C	Oc1cc(C(C)(C)C)c(O)cc1C(C)(C)C	6	[4, 5, 7, 8, 9, 10]
CC1=NN(C(=O)C1)C2=CC=CC=C2	CC1=NN(c2ccccc2)C(=O)C1	6	[7, 8, 9, 10, 11, 12]
NC1=CC=NC2=C1C=CC(=C2)Cl	Nc1ccnc2cc(Cl)ccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CCCCCC[CH]1CCCCN1	CCCCCCC1NCCCC1	0	[]
O=CC1=C2C=CC=CC2=CC3=C1C=CC=C3	O=Cc1c2ccccc2cc2ccccc12	14	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
BrN1C(=O)CCC1=O	BrN1C(=O)CCC1=O	0	[]
CCCCCCCCCCCCCCCC1=C(N)C=CC(=C1)O	CCCCCCCCCCCCCCCc1cc(O)ccc1N	6	[15, 16, 18, 19, 20, 21]
C(COC1=C(C=CC=C1)C2=CC=CC=C2)OC3=CC=CC=C3C4=CC=CC=C4	C(COc1ccccc1c1ccccc1)Oc1ccccc1c1ccccc1	24	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27]
CCCCSCC	CCCCSCC	0	[]
CC(=O)NC1=NC2=C(C=C1)C(=CC=N2)O	CC(=O)Nc1ccc2c(O)ccnc2n1	10	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
CC1=C2C=CC(=NC2=NC(=C1)O)N	Cc1cc(O)nc2nc(N)ccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CCOC(=O)C1=CN=C2N=C(N)C=CC2=C1O	CCOC(=O)c1cnc2nc(N)ccc2c1O	10	[5, 6, 7, 8, 9, 10, 12, 13, 14, 15]
CC1=CC(=NC=C1)N=CC2=CC=CC=C2	Cc1ccnc(N=Cc2ccccc2)c1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
C[N+](C)(C)CC1=CC=CC=C1	C[N+](C)(C)Cc1ccccc1	6	[5, 6, 7, 8, 9, 10]
C[N+](C)(C)C(=O)C1=CC=CC=C1	C[N+](C)(C)C(=O)c1ccccc1	6	[6, 7, 8, 9, 10, 11]
ICCC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3	ICCC(c1ccccc1)(c1ccccc1)c1ccccc1	18	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
CC1=CC(=C(C[N+](C)(C)C)C(=C1)C)C	Cc1cc(C)c(C[N+](C)(C)C)c(C)c1	6	[1, 2, 3, 4, 10, 11]
C[C](O)(CC(O)=O)C1=CC=C(C=C1)[N+]([O-])=O	CC(O)(CC(=O)O)c1ccc([N+](=O)[O-])cc1	6	[7, 8, 9, 10, 11, 12]
CC1=CC=C(C=C1)C(=O)C2=CC=C(Cl)C=C2	Cc1ccc(C(=O)c2ccc(Cl)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 14, 15]
ON=CC1=CC=C(O)C=C1	ON=Cc1ccc(O)cc1	6	[3, 4, 5, 6, 8, 9]
CC1=CC(=C(N)C(=C1)C)C	Cc1cc(C)c(N)c(C)c1	6	[1, 2, 3, 4, 6, 7]
CC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)[N+]([O-])=O	Cc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
CC(O)(C1=CC=CC=C1)C2=CC=CC=C2	CC(O)(c1ccccc1)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
ON=CC1=CC(=CC=C1)[N+]([O-])=O	[O-][N+](=O)c1cccc(C=NO)c1	6	[3, 4, 5, 6, 7, 8]
OC1=C2C=CC(=CC2=NC=C1[N+]([O-])=O)Cl	[O-][N+](=O)c1cnc2cc(Cl)ccc2c1O	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CC1=CC=CC2=NC=C(C)C(=C12)Cl	Cc1cccc2ncc(C)c(Cl)c12	10	[1, 2, 3, 4, 5, 6, 7, 8, 10, 11]
CCC(CC)([CH](OC(N)=O)C1=CC=CC=C1)C2=CC=CC=C2	CCC(CC)(C(OC(=O)N)c1ccccc1)c1ccccc1	12	[11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
ON=C(CC1=CC=CC=C1)[CH](C#N)C2=CC=CC=C2	ON=C(Cc1ccccc1)C(C#N)c1ccccc1	12	[4, 5, 6, 7, 8, 9, 14, 15, 16, 17, 18, 19]
O[CH](CC1=CC=CC=C1)C2=CC=CC=C2	OC(Cc1ccccc1)c1ccccc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
COC1=CC=C(CC2=CC=C(OC)C=C2)C=C1	COc1ccc(Cc2ccc(OC)cc2)cc1	12	[2, 3, 4, 5, 7, 8, 9, 10, 13, 14, 15, 16]
CN(C)[CH](C1=CC=CC=C1)C2=C(C)C=CC=C2	CN(C)C(c1ccccc1)c1c(C)cccc1	12	[5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17]
COC1=CC(=C(N)C(=C1)[N+]([O-])=O)[N+]([O-])=O	COc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	6	[2, 3, 4, 5, 7, 8]
NN=C(C1=CC=CC=C1)C2=CC=CC=C2	NN=C(c1ccccc1)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
COC1=CC=C(C=C1)C=NO	COc1ccc(C=NO)cc1	6	[2, 3, 4, 5, 6, 7]
C1=CC=C(C=C1)C(N=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4	c1ccc(C(N=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1	24	[0, 1, 2, 3, 4, 5, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
C1=CC=C(C=C1)N=C(C2=CC=CC=C2)C3=CC=CC=C3	c1ccc(N=C(c2ccccc2)c2ccccc2)cc1	18	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
CC1=C(C2=CC=CC=C2)C(=C3C=CC=CC3=N1)O	Cc1nc2ccccc2c(O)c1c1ccccc1	16	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
CCC1=[O+][Cu]2([O+]=C(CC)C1)[O+]=C(CC)CC(=[O+]2)CC	CCC1=[O+][Cu]2([O+]=C(CC)C1)[O+]=C(CC)CC(CC)=[O+]2	0	[]
OC(=O)[CH](CC1=CC=CC=C1)C2=CC=CC=C2	OC(=O)C(Cc1ccccc1)c1ccccc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
CCC1=C(N)C=C(C)N=C1	CCc1cnc(C)cc1N	6	[2, 3, 5, 6, 8, 9]
CC1=C(C2=CC=CC=C2)C(=C3C=CC=CC3=N1)OC4=CC=CC=C4	Cc1nc2c(c(Oc3ccccc3)c1c1ccccc1)cccc2	22	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23]
N#C[CH](C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3	N#CC(C(c1ccccc1)c1ccccc1)c1ccccc1	18	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
C[CH](C#N)N(C)C	CN(C)C(C)C#N	0	[]
CC(=O)[CH]1CC2=C(C=CC=C2)C1=O	CC(=O)C1Cc2ccccc2C1=O	6	[6, 7, 8, 9, 10, 11]
O=S(CC1=CC=CC=C1)CC2=CC=CC=C2	O=S(Cc1ccccc1)Cc1ccccc1	12	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
C[CH](C1=CC=CC=C1)[C](C)(C#N)C2=CC=CC=C2	CC(c1ccccc1)C(C)(C#N)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 13, 14, 15, 16, 17, 18]
CC1=C2CCCCC2=NC(=N1)O	Cc1nc(O)nc2CCCCc12	6	[1, 2, 7, 8, 9, 10]
N(C(C1=CC=CC=C1)C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4	N(C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1	24	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
OC1=C2C=CC=CC2=C(N=N1)C3=CC=CC=C3	Oc1nnc(c2ccccc2)c2ccccc12	16	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
CC(C)(C(N)=O)C1=CC=CC=C1	CC(C)(C(=O)N)c1ccccc1	6	[6, 7, 8, 9, 10, 11]
OC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3	OC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1	18	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
CCC[N+](CCC)(CCC)CC1=CC=CC=C1	CCC[N+](CCC)(CCC)Cc1ccccc1	6	[11, 12, 13, 14, 15, 16]
CC1=CC(=C(CC(=O)C2=CC=CC=C2)C(=C1)C)C	Cc1cc(C)c(CC(=O)c2ccccc2)c(C)c1	12	[1, 2, 3, 4, 8, 9, 10, 11, 12, 13, 14, 15]
COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3	COC(c1ccccc1)(c1ccccc1)c1ccccc1	18	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
CCC(CC)(CC)[CH](OC(=O)C1=C(C=CC=C1)C(O)=O)C2=CC=CC=C2	CCC(CC)(CC)C(OC(=O)c1ccccc1C(=O)O)c1ccccc1	12	[12, 13, 14, 15, 16, 17, 21, 22, 23, 24, 25, 26]
CC(=O)C(CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3	CC(=O)C(Cc1ccccc1)(c1ccccc1)c1ccccc1	18	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
O=S(=O)(CC1=CC=CC=C1)CC2=CC=CC=C2	O=S(=O)(Cc1ccccc1)Cc1ccccc1	12	[4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16]
CC(C)(C)OC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2	CC(C)(C)OC(=O)C(c1ccccc1)c1ccccc1	12	[8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
N#CC(CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3	N#CC(Cc1ccccc1)(c1ccccc1)c1ccccc1	18	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
CC(=CC1=CC=CC=C1)C2=CC=CC=C2	CC(=Cc1ccccc1)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
N#C[CH](CC1=CC=CC=C1)C2=CC=CC=C2	N#CC(Cc1ccccc1)c1ccccc1	12	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
C[C](O)([CH](C(O)=O)C1=CC=CC=C1)C2=CC=CC=C2	CC(O)(C(C(=O)O)c1ccccc1)c1ccccc1	12	[8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
C[CH]([CH](C(O)=O)C1=CC=CC=C1)C2=CC=CC=C2	CC(c1ccccc1)C(C(=O)O)c1ccccc1	12	[8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
ON=CC1=CC=C(Cl)C=C1	ON=Cc1ccc(Cl)cc1	6	[3, 4, 5, 6, 8, 9]
COC(C1=CC=CC=C1)C2=CC=CC=C2	COC(c1ccccc1)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
O=C(NC(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3	O=C(NC(c1ccccc1)c1ccccc1)c1ccccc1	18	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
C[N+](C)(CC1=CC=CC=C1)CC2=CC=CC=C2	C[N+](C)(Cc1ccccc1)Cc1ccccc1	12	[4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16]
C1C(=[O+][Cu]2([O+]=C(CC(=[O+]2)C3=CC=CC=C3)C=CC4=CC=CC=C4)[O+]=C1C5=CC=CC=C5)C=CC6=CC=CC=C6	c1ccc(C=CC2=[O+][Cu]3([O+]=C(C=Cc4ccccc4)CC(c4ccccc4)=[O+]3)[O+]=C(c3ccccc3)C2)cc1	24	[9, 10, 11, 12, 13, 14, 17, 18, 19, 20, 21, 22, 25, 26, 27, 28, 29, 30, 33, 34, 35, 36, 37, 38]
ON=CC1=CC2=C(OCO2)C=C1	ON=Cc1ccc2OCOc2c1	6	[3, 4, 5, 6, 10, 11]
CCOC(=O)C(NC(=O)C1=CC=CC=C1)C(=O)OCC	CCOC(=O)C(NC(=O)c1ccccc1)C(=O)OCC	6	[9, 10, 11, 12, 13, 14]
NC1=CC=C(Cl)N=C1	Nc1ccc(Cl)nc1	6	[1, 2, 3, 4, 6, 7]
C1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3	C1CCN(C(c2ccccc2)c2ccccc2)CC1	12	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CCOC(=O)C1=C(O)C2=CC=C(Cl)C(=C2N=C1)C	CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1O	10	[5, 6, 8, 9, 10, 11, 13, 14, 15, 16]
CCN(CC)C(=O)C=CC1=CC=CC=C1	CCN(CC)C(=O)C=Cc1ccccc1	6	[9, 10, 11, 12, 13, 14]
C[N+](C)(C)CC1=CC=C(C=C1)[N+]([O-])=O	C[N+](C)(C)Cc1ccc([N+](=O)[O-])cc1	6	[5, 6, 7, 8, 9, 10]
C[N+](C)(C)CC1=CC=CC(=C1)[N+]([O-])=O	C[N+](C)(C)Cc1cccc([N+](=O)[O-])c1	6	[5, 6, 7, 8, 9, 10]
O=C(C[CH](N1CCCCC1)C2=CC=CC=C2)C3=CC=CC=C3	O=C(CC(N1CCCCC1)c1ccccc1)c1ccccc1	12	[11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
COC(N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	COC(N(C)C)(c1ccccc1)c1ccccc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
CN(C)CCC(=O)C1=CC=CC=C1	CN(C)CCC(=O)c1ccccc1	6	[7, 8, 9, 10, 11, 12]
CCCCN(CCCC)C(C)=O	CCCCN(C(=O)C)CCCC	0	[]
CC1=C(CO)C=CC=C1	Cc1ccccc1CO	6	[1, 2, 5, 6, 7, 8]
CCN(CC)CCC(=O)OC	CCN(CC)CCC(=O)OC	0	[]
Cl[CH](CC1=CC=CC=C1)C2=CC=CC=C2	ClC(Cc1ccccc1)c1ccccc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
CC(C)CC(=O)CC(C)=O	CC(C)CC(=O)CC(=O)C	0	[]
CCN(CC)CCC#N	CCN(CC)CCC#N	0	[]
COC1=CC=C(CC#N)C=C1	COc1ccc(CC#N)cc1	6	[2, 3, 4, 5, 9, 10]
CN(CC1=CC=CC=C1)C2=CC=CC=C2	CN(Cc1ccccc1)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
COC1=CC=C(C=C1)C(C)(C)C#N	COc1ccc(C(C)(C)C#N)cc1	6	[2, 3, 4, 5, 6, 7]
CCC(CC)([CH](O)C1=CC=CC=C1)C2=CC=CC=C2	CCC(CC)(c1ccccc1)C(O)c1ccccc1	12	[8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
CC(OC(=O)C1=CC=CC=C1)=CC2=CC=CC=C2	CC(=Cc1ccccc1)OC(=O)c1ccccc1	12	[5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17]
CCN(CC)C(C)=O	CCN(CC)C(=O)C	0	[]
CCCCO[CH](N1CCCCC1)C2=CC=CC=C2	CCCCOC(N1CCCCC1)c1ccccc1	6	[13, 14, 15, 16, 17, 18]
CCCCCCCCN(CC)CC	CCCCCCCCN(CC)CC	0	[]
CCO[CH](C)C1=CC=CC=C1	CCOC(C)c1ccccc1	6	[6, 7, 8, 9, 10, 11]
CCN(CC)C(=O)CC	CCN(CC)C(=O)CC	0	[]
CCCCOC(OCCCC)C1=CC=CC=C1	CCCCOC(OCCCC)c1ccccc1	6	[11, 12, 13, 14, 15, 16]
C[Si](C)(C)CC1=CC=CC=C1	C[Si](C)(C)Cc1ccccc1	6	[5, 6, 7, 8, 9, 10]
CCN(CC)CCCCCCNC1=C2C=CC(=CC2=NC=C1)Cl	CCN(CC)CCCCCCNc1c2c(ncc1)cc(Cl)cc2	10	[12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
CC(=O)C1=CC(=C(O)C(=C1)C)C	CC(=O)c1cc(C)c(O)c(C)c1	6	[3, 4, 5, 6, 8, 9]
CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC)CC	CCOC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1	6	[5, 6, 7, 8, 9, 10]
CC(=O)C1=CC=NC=C1	CC(=O)c1ccncc1	6	[3, 4, 5, 6, 7, 8]
CC1=C(C)C(=C(C[N+](C)(C)C)C(=C1)C)C	Cc1cc(C)c(C[N+](C)(C)C)c(C)c1C	6	[1, 2, 4, 5, 11, 12]
OCC(F)(F)C(F)F	OCC(F)(F)C(F)F	0	[]
OCC(F)(F)C(F)(F)C(F)(F)C(F)F	OCC(F)(F)C(C(F)(F)C(F)F)(F)F	0	[]
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	OCC(F)(F)C(F)(F)C(C(C(F)(F)C(F)F)(F)F)(F)F	0	[]
FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F	FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F	0	[]
CC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F	CC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F	0	[]
CC(C)(C)O[Si](OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OC(C)(C)C	CC(C)(C)O[Si](OC(C)(C)C)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	0	[]
FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C1=C(C=CC=C1)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F	FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)c1ccccc1C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F	6	[16, 17, 18, 19, 20, 21]
CN1C2=C(SC3=C1C=CC=C3)C=CC=C2	CN1c2ccccc2Sc2ccccc12	12	[2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CCN1C2=C(SC3=C1C=CC=C3)C=CC=C2	CCN1c2ccccc2Sc2ccccc12	12	[3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
CCN1C2=C(C=CC=C2)[S](=O)C3=C1C=CC(=C3)[N+]([O-])=O	CCN1c2ccccc2S(=O)c2cc([N+](=O)[O-])ccc12	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
CN1C2=C(C=CC=C2)S(=O)C3=C1C=CC=C3	CN1c2ccccc2S(=O)c2ccccc12	12	[2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15]
ClCC(=O)C1=CC2=C(SC3=CC=CC=C3N2)C=C1	ClCC(=O)c1cc2Nc3ccccc3Sc2cc1	12	[4, 5, 6, 7, 9, 10, 11, 12, 13, 14, 16, 17]
CC[N+]([O-])(CC)CCCN1C2=C(C=CC=C2)S(=O)C3=C1C=CC=C3	CC[N+]([O-])(CC)CCCN1c2ccccc2S(=O)c2ccccc12	12	[10, 11, 12, 13, 14, 15, 18, 19, 20, 21, 22, 23]
COC(=O)C1=C2NC3=CC=CC=C3SC2=CC=C1	COC(=O)c1c2Nc3ccccc3Sc2ccc1	12	[4, 5, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17]
CC(=O)N1C2=C(SC3=C1C=C(C=C3)C(=O)CCl)C=CC=C2	CC(=O)N1c2ccccc2Sc2ccc(C(=O)CCl)cc12	12	[4, 5, 7, 8, 9, 10, 11, 12, 17, 18, 19, 20]
CC(=O)N1C2=C(SC3=C1C=CC4=C3C=CC=C4)C=CC=C2	CC(=O)N1c2c(Sc3c4c(cccc4)ccc13)cccc2	16	[4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
S1C2=CC3=CC=CC=C3C=C2N=C1C4=CC=CC=C4	s1c2cc3ccccc3cc2nc1c1ccccc1	19	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
O=C1CSC2=C(N1)C=CC=C2	O=C1CSc2ccccc2N1	6	[4, 5, 7, 8, 9, 10]
#C1CN(CCO1)[Se][Se]N2CCOCC2	O1CCN([Se][Se]N2CCOCC2)CC1	0	[]
CCN(CC)N=O	CCN(CC)N=O	0	[]
CCCN(CCC)N=O	CCCN(CCC)N=O	0	[]
CC(C)CN(CC(C)C)N=O	CC(C)CN(N=O)CC(C)C	0	[]
CCCCN(CC)N=O	CCCCN(CC)N=O	0	[]
CCCC[CH](CC)CN(C[CH](CC)CCCC)N=O	CCCCC(CC)CN(N=O)CC(CC)CCCC	0	[]
CN(N=O)C1=CC=CC=C1	CN(N=O)c1ccccc1	6	[4, 5, 6, 7, 8, 9]
O=NN1CCCCC1	O=NN1CCCCC1	0	[]
O=NN1CCOCC1	O=NN1CCOCC1	0	[]
CCCCOC(=O)C=CC(=O)OCCCC	CCCCOC(=O)C=CC(=O)OCCCC	0	[]
OC(=O)CBr	OC(=O)CBr	0	[]
OC(=O)CCl	OC(=O)CCl	0	[]
OC(=O)C=CC(=O)C1=CC=CC=C1	OC(=O)C=CC(=O)c1ccccc1	6	[7, 8, 9, 10, 11, 12]
NC1=C(C=CC=C1)C(O)=O	Nc1ccccc1C(=O)O	6	[1, 2, 3, 4, 5, 6]
OP(O)(=O)C1=CC=CC=C1	OP(=O)(O)c1ccccc1	6	[4, 5, 6, 7, 8, 9]
OS(=O)(=O)C1=CC=CC=C1	OS(=O)(=O)c1ccccc1	6	[4, 5, 6, 7, 8, 9]
NC1=C(C=CC=C1)S(O)(=O)=O	Nc1ccccc1S(=O)(=O)O	6	[1, 2, 3, 4, 5, 6]
OS(=O)(=O)C1=CC(=C(Cl)C(=C1)[N+]([O-])=O)[N+]([O-])=O	[O-][N+](=O)c1c(Cl)c([N+](=O)[O-])cc(S(=O)(=O)O)c1	6	[4, 5, 6, 7, 9, 10]
OC(=O)C1=CC=CC=C1	OC(=O)c1ccccc1	6	[3, 4, 5, 6, 7, 8]
OC(=O)C1=C(Cl)C=C(C=C1)[N+]([O-])=O	[O-][N+](=O)c1ccc(C(=O)O)c(Cl)c1	6	[3, 4, 6, 7, 8, 9]
CCCCC(=CC1=CC(=C(O)C(=C1)Cl)Cl)C(O)=O	CCCCC(=Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O	6	[6, 7, 8, 9, 11, 12]
OC(=O)C(CC1=CC=CC=C1)=CC2=CC(=C(O)C(=C2)I)I	OC(=O)C(=Cc1cc(I)c(O)c(I)c1)Cc1ccccc1	12	[5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 17, 18]
CCCCC(=CC1=CC(=C(O)C(=C1)I)I)C(O)=O	CCCCC(=Cc1cc(I)c(O)c(I)c1)C(=O)O	6	[6, 7, 8, 9, 11, 12]
CCCCCCC(=CC1=CC=C(O)C=C1)C(O)=O	CCCCCCC(=Cc1ccc(O)cc1)C(=O)O	6	[8, 9, 10, 11, 13, 14]
OC(=O)C(=CC1=CC(=C(O)C(=C1)Br)Br)C2=CC=C(I)C=C2	OC(=O)C(=Cc1cc(Br)c(O)c(Br)c1)c1ccc(I)cc1	12	[5, 6, 7, 8, 10, 11, 14, 15, 16, 17, 19, 20]
OC(=O)C(=CC1=CC(=C(O)C(=C1)Cl)Cl)C2=CC=C(I)C=C2	OC(=O)C(=Cc1cc(Cl)c(O)c(Cl)c1)c1ccc(I)cc1	12	[5, 6, 7, 8, 10, 11, 14, 15, 16, 17, 19, 20]
OC(=O)C(=CC1=CC(=C(O)C(=C1)I)I)C2=CC=C(I)C=C2	OC(=O)C(=Cc1cc(I)c(O)c(I)c1)c1ccc(I)cc1	12	[5, 6, 7, 8, 10, 11, 14, 15, 16, 17, 19, 20]
CC(=CC1=CC=C(O)C=C1)C(O)=O	CC(=Cc1ccc(O)cc1)C(=O)O	6	[3, 4, 5, 6, 8, 9]
OC(=O)C(=CC1=C(O)C(=CC(=C1)Br)Br)C2=CC=CC=C2	OC(=O)C(=Cc1c(O)c(Br)cc(Br)c1)c1ccccc1	12	[5, 6, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19]
OC(=O)C(=CC1=CC(=C(O)C(=C1)Br)Br)C2=CC=CC=C2	OC(=O)C(=Cc1cc(Br)c(O)c(Br)c1)c1ccccc1	12	[5, 6, 7, 8, 10, 11, 14, 15, 16, 17, 18, 19]
OC(=O)C(=CC1=CC(=C(O)C(=C1)Cl)Cl)C2=CC=CC=C2	OC(=O)C(=Cc1cc(Cl)c(O)c(Cl)c1)c1ccccc1	12	[5, 6, 7, 8, 10, 11, 14, 15, 16, 17, 18, 19]
OC(=O)C(=CC1=CC=CC(=C1)O)C2=CC=CC=C2	OC(=O)C(=Cc1cccc(O)c1)c1ccccc1	12	[5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17]
NC1=CC(=C(C=C1)C=CC2=C(C=C(N)C=C2)S(O)(=O)=O)S(O)(=O)=O	Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 14, 15]
OS(=O)(=O)CCS(O)(=O)=O	OS(=O)(=O)CCS(=O)(=O)O	0	[]
O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O	OC(=O)C1OC(O)C(O)C(O)C1O	0	[]
OCC(O)=O	OCC(=O)O	0	[]
CC(C)[CH](Br)C(O)=O	CC(C)C(Br)C(=O)O	0	[]
NC1=C2C=CC=CC2=C(C=C1)S(O)(=O)=O	Nc1ccc(S(=O)(=O)O)c2ccccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CCOC(=O)N(C1=CC=CC=C1)C2=CC3=C(C=C2)C(=CC(=C3)S(O)(=O)=O)O	CCOC(=O)N(c1ccccc1)c1ccc2c(O)cc(S(=O)(=O)O)cc2c1	16	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
CCOP(=O)(NC1=CC(=CC=C1)Cl)OCC	CCOP(=O)(Nc1cccc(Cl)c1)OCC	6	[6, 7, 8, 9, 10, 11]
OC(=O)C1=CC=CC=N1	OC(=O)c1ncccc1	6	[3, 4, 5, 6, 7, 8]
C[CH](Br)C(O)=O	CC(Br)C(=O)O	0	[]
C[CH](Cl)C(O)=O	CC(Cl)C(=O)O	0	[]
OC(=O)CCCl	OC(=O)CCCl	0	[]
OC(=O)[CH](Br)CBr	OC(=O)C(Br)CBr	0	[]
OC(=O)C1=NC(=CC=C1)C(O)=O	OC(=O)c1cccc(C(=O)O)n1	6	[3, 4, 5, 6, 7, 8]
OC(=O)C1=CC=C(N=C1)C(O)=O	OC(=O)c1ccc(C(=O)O)nc1	6	[3, 4, 5, 6, 7, 8]
OC(=O)C1=C(C=NC=C1)C(O)=O	OC(=O)c1ccncc1C(=O)O	6	[3, 4, 5, 6, 7, 8]
CC(=O)C(O)=O	CC(=O)C(=O)O	0	[]
OC(=O)C1=C(O)C=CC=C1	OC(=O)c1ccccc1O	6	[3, 4, 6, 7, 8, 9]
OC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O	[O-][N+](=O)c1cc(C(=O)O)c(O)c([N+](=O)[O-])c1	6	[3, 4, 6, 7, 8, 9]
OC(=O)C1=C(O)C(=CC=C1)[N+]([O-])=O	[O-][N+](=O)c1cccc(C(=O)O)c1O	6	[3, 4, 6, 7, 8, 9]
OC(=O)C1=CC(=CC=C1O)[N+]([O-])=O	[O-][N+](=O)c1ccc(O)c(C(=O)O)c1	6	[3, 4, 5, 6, 7, 8]
CCC[CH](Br)C(O)=O	CCCC(Br)C(=O)O	0	[]
C[CH]1C[CH](C)C(=O)[CH](C1)[CH](O)CC2CC(=O)NC(=O)C2	OC(CC1CC(=O)NC(=O)C1)C1C(=O)C(C)CC(C)C1	0	[]
C[CH]1OC=C2C(=C(C(O)=O)C(=O)C(=C2[CH]1C)C)O	CC1=C2C(C)C(C)OC=C2C(O)=C(C(=O)O)C1=O	0	[]
CCCCOC(N)=O	CCCCOC(=O)N	0	[]
CC1=C(NC(=O)OCCCl)C=CC=C1	Cc1ccccc1NC(=O)OCCCl	6	[1, 2, 10, 11, 12, 13]
ClCCOC(=O)NC1=CC=CC=C1	ClCCOC(=O)Nc1ccccc1	6	[7, 8, 9, 10, 11, 12]
CCOC(=O)NCC=C	CCOC(=O)NCC=C	0	[]
CC1=CC=C(S)C=C1	Cc1ccc(S)cc1	6	[1, 2, 3, 4, 6, 7]
[O-][N+](=O)C1=CC(=C(SSC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1)[N+]([O-])=O	[O-][N+](=O)c1ccc(SSc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	12	[3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 21, 22]
OC1(CCCC1)C#CC2(O)CCCC2	OC1(C#CC2(O)CCCC2)CCCC1	0	[]
O=C(C1=CC=CC=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4	O=C(c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1	24	[2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
CNCC(N)=O	CNCC(=O)N	0	[]
O=C(C=CC1=CN=CC=C1)C2=CC=CC=C2	O=C(c1ccccc1)C=Cc1cnccc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
O=C(C=CC1=NC=CC=C1)C2=CC=CC=C2	O=C(c1ccccc1)C=Cc1ncccc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
C[CH]([CH](O)C1=CC=CC=N1)C(=O)C2=CC=CC=C2	CC(C(=O)c1ccccc1)C(O)c1ncccc1	12	[6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19]
CC[C](C)(O)C#C[C]1(O)CCCC[CH]1C	CCC(C)(O)C#CC1(O)C(C)CCCC1	0	[]
CC(=O)NC1=CC(=CC(=C1)C)C	CC(=O)Nc1cc(C)cc(C)c1	6	[4, 5, 6, 7, 8, 9]
OS(=O)(=O)C1=C2C(=O)C3=CC=CC(=C3C(=O)C2=CC=C1)S(O)(=O)=O	O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2cccc(S(=O)(=O)O)c12	12	[4, 5, 8, 9, 10, 11, 12, 13, 16, 17, 18, 19]
OS(=O)(=O)C1=C2C(=O)C3=C(C=CC=C3C(=O)C2=CC=C1)S(O)(=O)=O	O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2c1cccc2S(=O)(=O)O	12	[4, 5, 8, 9, 10, 11, 12, 13, 16, 17, 18, 19]
[O-][N+](=O)C1=C(SSC2=C(C=CC=C2)[N+]([O-])=O)C=CC=C1	[O-][N+](=O)c1ccccc1SSc1ccccc1[N+](=O)[O-]	12	[3, 4, 7, 8, 9, 10, 11, 12, 16, 17, 18, 19]
ClC1=CC=C(C=N1)N=CC2=CC=CC=C2	Clc1ccc(N=Cc2ccccc2)cn1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
OC(=O)C1=C(NC(=O)NC2=C(C=CC=C2)C(O)=O)C=CC=C1	OC(=O)c1ccccc1NC(=O)Nc1ccccc1C(=O)O	12	[3, 4, 9, 10, 11, 12, 13, 14, 18, 19, 20, 21]
CC(C)(O)C1=CC=CC2=C(C=CC=C12)C(C)(C)O	CC(C)(O)c1cccc2c(C(C)(C)O)cccc12	10	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
COC(=N)CCOC(=O)C1=CC=CC=C1	COC(=N)CCOC(=O)c1ccccc1	6	[9, 10, 11, 12, 13, 14]
CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C)C=C2	Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 15, 16]
O=C(SSC(=O)C1=CC=CC=C1)C2=CC=CC=C2	O=C(SSC(=O)c1ccccc1)c1ccccc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
CC(C)(CCC(O)=O)CCC(O)=O	CC(C)(CCC(=O)O)CCC(=O)O	0	[]
OC(=O)CC1=CC=C(SSC2=CC=C(CC(O)=O)C=C2)C=C1	OC(=O)Cc1ccc(SSc2ccc(CC(=O)O)cc2)cc1	12	[4, 5, 6, 7, 10, 11, 12, 13, 18, 19, 20, 21]
ClS(=O)(=O)C1=CC=C(OC2=CC=C(C=C2)S(Cl)(=O)=O)C=C1	ClS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)Cl)cc2)cc1	12	[4, 5, 6, 7, 9, 10, 11, 12, 13, 14, 19, 20]
OC(=O)C1=C(SSC2=C(C=CC=C2)C(O)=O)C=CC=C1	OC(=O)c1ccccc1SSc1ccccc1C(=O)O	12	[3, 4, 7, 8, 9, 10, 11, 12, 16, 17, 18, 19]
CC(=O)C1=CC=C(OC2=CC=C(C=C2)C(C)=O)C=C1	CC(=O)c1ccc(Oc2ccc(C(=O)C)cc2)cc1	12	[3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 17, 18]
CCCC(=O)OC1=C(C=CC=C1)C(O)=O	CCCC(=O)Oc1ccccc1C(=O)O	6	[6, 7, 8, 9, 10, 11]
CC(C)C1=CC=C(C=CC(O)=O)C=C1	CC(C)c1ccc(C=CC(=O)O)cc1	6	[3, 4, 5, 6, 12, 13]
CC(=O)NC1=CC=C(C=C1)S(N)(=O)=O	CC(=O)Nc1ccc(S(=O)(=O)N)cc1	6	[4, 5, 6, 7, 8, 9]
NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	6	[1, 2, 4, 5, 6, 7]
C[CH](O)C1=CC=C(OC2=CC=C(C=C2)[CH](C)O)C=C1	CC(O)c1ccc(Oc2ccc(C(C)O)cc2)cc1	12	[4, 5, 6, 7, 9, 10, 11, 12, 13, 14, 19, 20]
CCCCCCCCCCCC(=O)NC1=CC=C(SSC2=CC=C(NC(=O)CCCCCCCCCCC)C=C2)C=C1	CCCCCCCCCCCC(=O)Nc1ccc(SSc2ccc(NC(=O)CCCCCCCCCCC)cc2)cc1	12	[14, 15, 16, 17, 20, 21, 22, 23, 38, 39, 40, 41]
CCSC(=N)CCCl	CCSC(=N)CCCl	0	[]
BrC1=CC=C(C=C1)C(=O)CCC(=O)C2=CC=C(Br)C=C2	Brc1ccc(C(=O)CCC(=O)c2ccc(Br)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 13, 14, 15, 16, 18, 19]
CCCCCC(=O)OC1=C(C=CC=C1)C(O)=O	CCCCCC(=O)Oc1ccccc1C(=O)O	6	[8, 9, 10, 11, 12, 13]
CC(=S)N1CCCCC1	CC(=S)N1CCCCC1	0	[]
CC(=O)C1=CC=CC2=C(C=CC=C12)C(C)=O	CC(=O)c1cccc2c(C(=O)C)cccc12	10	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
CCOC(=O)CCCCCN	CCOC(=O)CCCCCN	0	[]
CC1=CC=C(C=C1)S(=O)(=O)CC2=CC=CC=C2	Cc1ccc(S(=O)(=O)Cc2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 15, 16]
N[CH](CCCCCC[CH](N)C(O)=O)C(O)=O	NC(CCCCCCC(N)C(=O)O)C(=O)O	0	[]
SC1=C2C=CC=C(S)C2=CC=C1	Sc1cccc2c(S)cccc12	10	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11]
CC(=C)C[C](C)(O)C1=C2C=CC=CC2=CC=C1	CC(=C)CC(C)(O)c1c2ccccc2ccc1	10	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
NC1=CC=C(C=C1)C(=O)C=CC2=NC=CC=C2	Nc1ccc(C(=O)C=Cc2ncccc2)cc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 15, 16]
CN(C)CCC#N	CN(C)CCC#N	0	[]
CCOC(=O)C[CH](C(C)=O)C(=O)OCC	CCOC(=O)CC(C(=O)C)C(=O)OCC	0	[]
CCCC=C(C)C#CC1=CCCCC1	CCCC=C(C)C#CC1=CCCCC1	0	[]
CC(=O)OCCC#N	CC(=O)OCCC#N	0	[]
CCOC(=O)N1CCCCC1	CCOC(=O)N1CCCCC1	0	[]
O=C(OCCC#N)C1=CC=CC=C1	O=C(OCCC#N)c1ccccc1	6	[7, 8, 9, 10, 11, 12]
C[C]12CCCC[CH]1C3=C(CCCC3)CC2	CC12C(CCCC1)C1=C(CCCC1)CC2	0	[]
CC(=O)N1CCCCC1	CC(=O)N1CCCCC1	0	[]
C1CCC2=C(C1)C=CC3=C2CCCC3	C1CCc2c(C1)ccc1CCCCc21	6	[3, 4, 6, 7, 8, 9]
CCCCOCOCCCC	CCCCOCOCCCC	0	[]
COC(=O)CCCCCCCCCCS	COC(=O)CCCCCCCCCCS	0	[]
CC(=O)C[CH](SCCSCCS[CH](CC(C)=O)C1=CC=CC=C1)C2=CC=CC=C2	CC(=O)CC(SCCSCCSC(CC(=O)C)c1ccccc1)c1ccccc1	12	[19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30]
CO[CH]([CH]([Hg]Br)C(=O)O[CH]1C[CH]2CC[C]1(C)C2(C)C)C3=CC=CC=C3	COC(c1ccccc1)C([Hg]Br)C(=O)OC1CC2CCC1(C)C2(C)C	6	[23, 24, 25, 26, 27, 28]
O=C(CC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4	O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	24	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27]
CC(C)CSC(C)=S	CC(C)CSC(=S)C	0	[]
NC1=CC(=C(Cl)C=C1)Cl	Nc1ccc(Cl)c(Cl)c1	6	[1, 2, 3, 4, 6, 7]
OP(O)(F)=O	OP(=O)(O)F	0	[]
CC(=NNP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2)C3=CC=C(Cl)C=C3	CC(=NNP(=O)(Oc1ccccc1)Oc1ccccc1)c1ccc(Cl)cc1	18	[7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26]
NP(N)(=O)C1=CC=CC=C1	NP(=O)(N)c1ccccc1	6	[4, 5, 6, 7, 8, 9]
NC1=NC(=NC=N1)N	Nc1ncnc(N)n1	6	[1, 2, 3, 4, 5, 6]
NS(N)(=O)=O	NS(=O)(=O)N	0	[]
NN.OB1OB(O1)OB2OB(O)O2	NN.OB1OB(OB2OB(O)O2)O1	0	[]
O=P(NC1CCCCC1)(OC2=CC=CC=C2)OC3=CC=CC=C3	O=P(NC1CCCCC1)(Oc1ccccc1)Oc1ccccc1	12	[10, 11, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22]
CCCCOP(=O)(N1CCOCC1)N2CCOCC2	CCCCOP(=O)(N1CCOCC1)N1CCOCC1	0	[]
CCO[P](N)(=O)C1=CC=CC=C1	CCOP(=O)(N)c1ccccc1	6	[6, 7, 8, 9, 10, 11]
CC1=NC(=NC(=N1)N)N	Cc1nc(N)nc(N)n1	6	[1, 2, 3, 4, 5, 6]
NNP(=S)(NN)C1=CC=CC=C1	NNP(=S)(NN)c1ccccc1	6	[6, 7, 8, 9, 10, 11]
NNC(=S)NNC1=CC=CC=C1	NNC(=S)NNc1ccccc1	6	[6, 7, 8, 9, 10, 11]
CCNS(=O)(=O)NCC	CCNS(=O)(=O)NCC	0	[]
CC(=O)CC(C)(C)NNC(N)=S	CC(=O)CC(C)(C)NNC(=S)N	0	[]
O=P(NC1=CC=CC=C1)(NC2=CC=CC=C2)NC3=CC=CC=C3	O=P(Nc1ccccc1)(Nc1ccccc1)Nc1ccccc1	18	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22]
OS(=O)(=O)N(S(O)(=O)=O)S(O)(=O)=O	OS(=O)(=O)N(S(=O)(=O)O)S(=O)(=O)O	0	[]
NNC(=O)C(=O)NN	NNC(=O)C(=O)NN	0	[]
OC1=C(C=CC=C1)C=NNC(=O)NC2=NN=NN2	Oc1ccccc1C=NNC(=O)Nc1nnn[nH]1	11	[1, 2, 3, 4, 5, 6, 13, 14, 15, 16, 17]
NC(=O)NNC(=O)NNC(N)=O	NC(=O)NNC(=O)NNC(=O)N	0	[]
NC(=S)NN=CC1=CC=CC=C1	NC(=S)NN=Cc1ccccc1	6	[6, 7, 8, 9, 10, 11]
CC(=NNC(=S)NN=C(C)C1=CC=CC=C1)C2=CC=CC=C2	CC(=NNC(=S)NN=C(C)c1ccccc1)c1ccccc1	12	[10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
CC(=NN=C(C)C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2	Clc1ccc(C(=NN=C(C)c2ccc(Cl)cc2)C)cc1	12	[6, 7, 8, 9, 11, 12, 13, 14, 15, 16, 18, 19]
CCOC(=O)NC1=NN=NN1	CCOC(=O)Nc1[nH]nnn1	5	[6, 7, 8, 9, 10]
CS(N)(=O)=O	CS(=O)(=O)N	0	[]
CCOC(=O)NC(N)=O	CCOC(=O)NC(=O)N	0	[]
N#CC1=C2C=CC=CC2=NC3=CC=CC=C13	N#Cc1c2ccccc2nc2ccccc12	14	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
ClC1=CC=C(C=C1)C(=O)C(=O)C2=CC=C(Cl)C=C2	Clc1ccc(C(=O)C(=O)c2ccc(Cl)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 16, 17]
O=C(NCCCCCCNC(=O)C1=CC=CC=C1)C2=CC=CC=C2	C(CCCNC(=O)c1ccccc1)CCNC(=O)c1ccccc1	12	[12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
O=C(C[CH](N1CCN(CC1)CC2=CC=CC=C2)C(=O)C3=CC=CC=C3)C4=CC=CC=C4	O=C(CC(N1CCN(Cc2ccccc2)CC1)C(=O)c1ccccc1)c1ccccc1	18	[12, 13, 14, 15, 16, 17, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]
OC(=O)C1=CC=C(Cl)N=C1	OC(=O)c1ccc(Cl)nc1	6	[3, 4, 5, 6, 8, 9]
OC1=C(C2CCCCC2)C(=O)C3=C(C=CC=C3)C1=O	OC1=C(C2CCCCC2)C(=O)c2ccccc2C1=O	6	[11, 12, 13, 14, 15, 16]
O=C([CH](CC1=CC=CC=C1)N2CCCCC2)C3=CC=CC=C3	O=C(C(N1CCCCC1)Cc1ccccc1)c1ccccc1	12	[5, 6, 7, 8, 9, 10, 17, 18, 19, 20, 21, 22]
CCCCN(CCCC)CCCNC1=C2CCCCC2=NC3=C1C=CC=C3.OP(O)(O)=O	CCCCN(CCCC)CCCNc1c2CCCCc2nc2c1cccc2.OP(=O)(O)O	10	[13, 14, 19, 20, 21, 22, 23, 24, 25, 26]
ClC1=CC(=C2NC(=CC2=C1)C3=CC=CC=C3)Cl	Clc1cc(Cl)c2[nH]c(c3ccccc3)cc2c1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
NNC1=C(C=CC=C1)C(O)=O	NNc1ccccc1C(=O)O	6	[2, 3, 4, 5, 6, 7]
NC1=CC(=CC(=C1)N)[N+]([O-])=O	Nc1cc(N)cc([N+](=O)[O-])c1	6	[1, 2, 3, 4, 5, 6]
NC1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	6	[1, 2, 3, 4, 5, 6]
CC1(C)[CH]2CC[C]1(C)C(=O)C2=O	O=C1C(=O)C2(C)CCC1C2(C)C	0	[]
CC1=CC=CC(=C1N)[N+]([O-])=O	Cc1cccc([N+](=O)[O-])c1N	6	[1, 2, 3, 4, 5, 6]
CCOC(OCC)C1=CC=CC=C1	CCOC(OCC)c1ccccc1	6	[7, 8, 9, 10, 11, 12]
NNC1=C(C=C(I)C=C1)C(O)=O	NNc1ccc(I)cc1C(=O)O	6	[2, 3, 4, 5, 7, 8]
CC1=CC(=C(Br)C=C1)[N+]([O-])=O	Cc1ccc(Br)c([N+](=O)[O-])c1	6	[1, 2, 3, 4, 6, 7]
BrC1=CC(=C2NC(=CC2=C1)C3=CC=CC=C3)Br	Brc1cc(Br)c2[nH]c(c3ccccc3)cc2c1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
O=C1OC(=NC1=CC2=CC=CC=C2)C3=CC=CC=C3	O=C1OC(c2ccccc2)=NC1=Cc1ccccc1	12	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
C[CH]1CCOCO1	CC1CCOCO1	0	[]
CC1=CC(=CC=C1I)[N+]([O-])=O	Cc1cc([N+](=O)[O-])ccc1I	6	[1, 2, 3, 4, 5, 6]
CC1=CC(=C(I)C=C1)[N+]([O-])=O	Cc1ccc(I)c([N+](=O)[O-])c1	6	[1, 2, 3, 4, 6, 7]
OC(=O)CCCC1=CC=CC=C1	OC(=O)CCCc1ccccc1	6	[6, 7, 8, 9, 10, 11]
CC1=CC(=C(O)C=C1)C(=O)C2=CC=CC=C2	Cc1ccc(O)c(C(=O)c2ccccc2)c1	12	[1, 2, 3, 4, 6, 7, 10, 11, 12, 13, 14, 15]
CC1=C(O)C=CC(=C1)C(=O)C2=CC=CC=C2	Cc1cc(C(=O)c2ccccc2)ccc1O	12	[1, 2, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15]
OC(=O)C(=CC1=CC=CC=C1)C#N	OC(=O)C(=Cc1ccccc1)C#N	6	[5, 6, 7, 8, 9, 10]
CC(=O)NC1=C(C=C(I)C=C1)C(O)=O	CC(=O)Nc1ccc(I)cc1C(=O)O	6	[4, 5, 6, 7, 9, 10]
NC1=C(Br)C=C(C=C1Cl)S(O)(=O)=O	Nc1c(Cl)cc(S(=O)(=O)O)cc1Br	6	[1, 2, 4, 5, 6, 7]
OC(=O)CC1=CC2=C(C=CC=C2)C=C1	OC(=O)Cc1ccc2ccccc2c1	10	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
NC1=C(C=C(I)C=C1)C(O)=O	Nc1ccc(I)cc1C(=O)O	6	[1, 2, 3, 4, 6, 7]
ClC1=CC=CC2=C1NNC2=O	Clc1cccc2c(=O)[nH][nH]c12	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CN1N=C(C)CC1=O	CN1N=C(C)CC1=O	0	[]
NC1=C(Br)C=CC=C1Br	Nc1c(Br)cccc1Br	6	[1, 2, 4, 5, 6, 7]
CC(=O)NC1=CC(=CC(=C1)C)Br	CC(=O)Nc1cc(C)cc(Br)c1	6	[4, 5, 6, 7, 8, 9]
CCOC(=O)CC1(O)CCCCC1	CCOC(=O)CC1(O)CCCCC1	0	[]
BrC1=CC(=CC(=C1)NNC2=CC(=CC(=C2)Br)Br)Br	Brc1cc(Br)cc(NNc2cc(Br)cc(Br)c2)c1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
CC1=C(NNC2=C(C)C=CC=C2)C=CC=C1	Cc1ccccc1NNc1ccccc1C	12	[1, 2, 5, 6, 8, 9, 10, 11, 12, 13, 14, 15]
C1=CC=C(C=C1)C2=CC=C(C=C2)N=NC3=CC=C(C=C3)C4=CC=CC=C4	c1ccc(c2ccc(N=Nc3ccc(c4ccccc4)cc3)cc2)cc1	24	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
ClCC(=O)NC1=CC=CC=C1	ClCC(=O)Nc1ccccc1	6	[5, 6, 7, 8, 9, 10]
O=C([CH]([CH](N1CCOCC1)C2=CC=CC=C2)N3CCOCC3)C4=CC=CC=C4	O=C(c1ccccc1)C(N1CCOCC1)C(N1CCOCC1)c1ccccc1	12	[12, 13, 14, 15, 16, 17, 24, 25, 26, 27, 28, 29]
CN(N=O)S(=O)(=O)C1=CC=C(C)C=C1	O=NN(C)S(=O)(=O)c1ccc(C)cc1	6	[7, 8, 9, 10, 12, 13]
O=C(NCC1=CC=CC=C1)C(=O)NCC2=CC=CC=C2	O=C(NCc1ccccc1)C(=O)NCc1ccccc1	12	[4, 5, 6, 7, 8, 9, 14, 15, 16, 17, 18, 19]
CC(=O)N([CH](C1=CC=CC=C1)C(=O)C2=CC=CC=C2)C3=CC=CC=C3	CC(=O)N(c1ccccc1)C(c1ccccc1)C(=O)c1ccccc1	18	[6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
C1=CC=C(C=C1)C=CC=CC2=CC=CC=C2	c1ccc(C=CC=Cc2ccccc2)cc1	12	[0, 1, 2, 3, 4, 5, 10, 11, 12, 13, 14, 15]
O=C(NC1CCCCC1)C(=O)NC2CCCCC2	O=C(NC1CCCCC1)C(=O)NC1CCCCC1	0	[]
O[CH]1CCN(CC2=CC=CC=C2)C1=O	OC1CCN(Cc2ccccc2)C1=O	6	[7, 8, 9, 10, 11, 12]
O[CH]1CCN(C2CCCCC2)C1=O	OC1C(=O)N(C2CCCCC2)CC1	0	[]
CC(=O)N(CC(=O)N(CC(O)=O)C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2	CC(=O)N(CC(=O)N(CC(=O)O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	12	[12, 13, 14, 15, 17, 18, 19, 20, 21, 22, 24, 25]
CCOC(=O)C(=O)N(CCC(O)=O)C1=CC=CC=C1	CCOC(=O)C(=O)N(CCC(=O)O)c1ccccc1	6	[13, 14, 15, 16, 17, 18]
OC1=C(C=CC=C1)C2=NCCN2	Oc1ccccc1C1=NCCN1	6	[1, 2, 3, 4, 5, 6]
BrCC(=O)[CH](Br)[CH](Br)C1=CC=CC=C1	BrCC(=O)C(Br)C(Br)c1ccccc1	6	[10, 11, 12, 13, 14, 15]
OCCNCCNC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O	OCCNCCNC(=O)c1c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c1	6	[9, 10, 12, 13, 14, 15]
COC(=O)[CH]1CN(CC2=CC=CC=C2)C(=O)C1=O	COC(=O)C1CN(Cc2ccccc2)C(=O)C1=O	6	[9, 10, 11, 12, 13, 14]
CCOC(=O)[CH]1CN(C)C(=O)C1=O	CCOC(=O)C1CN(C)C(=O)C1=O	0	[]
CCOC(=O)[CH]1CN(CC)C(=O)C1=O	CCOC(=O)C1CN(CC)C(=O)C1=O	0	[]
CCCN1C[CH](C(=O)OCC)C(=O)C1=O	CCCN1CC(C(=O)OCC)C(=O)C1=O	0	[]
CCOC(=O)[CH]1CN(C(C)C)C(=O)C1=O	CCOC(=O)C1CN(C(C)C)C(=O)C1=O	0	[]
CCCCN1C[CH](C(=O)OCC)C(=O)C1=O	CCCCN1CC(C(=O)OCC)C(=O)C1=O	0	[]
CCOC(=O)[CH]1CN(CC(C)C)C(=O)C1=O	CCOC(=O)C1CN(CC(C)C)C(=O)C1=O	0	[]
CCOC(=O)[CH]1CN(C(=O)C1=O)C(C)(C)C	CCOC(=O)C1CN(C(C)(C)C)C(=O)C1=O	0	[]
CCOC(=O)[CH]1CN(C(=O)C1=O)C2=CC=CC=C2	CCOC(=O)C1CN(c2ccccc2)C(=O)C1=O	6	[13, 14, 15, 16, 17, 18]
CCOC(=O)[CH]1CN(CC2=CC=CC=C2)C(=O)C1=O	CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O	6	[10, 11, 12, 13, 14, 15]
CCOC(=O)[CH]1CN(CCC2=CC=CC=C2)C(=O)C1=O	CCOC(=O)C1CN(CCc2ccccc2)C(=O)C1=O	6	[11, 12, 13, 14, 15, 16]
CC(C)N(N=O)C(C)C	CC(C)N(N=O)C(C)C	0	[]
O=NN(C1CCCCC1)C2CCCCC2	O=NN(C1CCCCC1)C1CCCCC1	0	[]
O=NN(CC1=CC=CC=C1)CC2=CC=CC=C2	O=NN(Cc1ccccc1)Cc1ccccc1	12	[4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16]
O=NN1CCN(CC1)N=O	O=NN1CCN(N=O)CC1	0	[]
CC1=C(C)C(=C(Br)C(=C1C)C)C	Cc1c(C)c(C)c(Br)c(C)c1C	6	[1, 2, 4, 5, 7, 8]
COCC1=C(C)C=C(C)C=C1C	COCc1c(C)cc(C)cc1C	6	[3, 4, 6, 7, 9, 10]
CC1=CC(=CC(=C1O)C)C(=O)C2=CC=CC=C2	Cc1cc(C(=O)c2ccccc2)cc(C)c1O	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 15, 16]
CCC(CC)(C#N)C1=CC=CC=C1	CCC(CC)(C#N)c1ccccc1	6	[7, 8, 9, 10, 11, 12]
CN(C)CCC1=C(C)C=C(C)C=C1C	CN(C)CCc1c(C)cc(C)cc1C	6	[5, 6, 8, 9, 11, 12]
CCOC(=O)C(C(C)=O)C(C)=O	CCOC(=O)C(C(=O)C)C(=O)C	0	[]
[O-][N+](=O)C1=C2N=CC=CC2=CC=C1	[O-][N+](=O)c1cccc2cccnc12	10	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
CCCC[CH](CC)C(=O)CC(C)=O	CCCCC(CC)C(=O)CC(=O)C	0	[]
CC(=O)CCC1=CC=C(Cl)C=C1	CC(=O)CCc1ccc(Cl)cc1	6	[5, 6, 7, 8, 10, 11]
COC1=CC=C(C)C(=C1)CN(C)C	COc1ccc(C)c(CN(C)C)c1	6	[2, 3, 4, 5, 7, 8]
CC(C)(C1=CC=CC=C1)[N+](C)(C)C	CC(C)(c1ccccc1)[N+](C)(C)C	6	[3, 4, 5, 6, 7, 8]
CN(C)CCC1=C(C)C(=C(C)C=C1C)C	CN(C)CCc1c(C)cc(C)c(C)c1C	6	[5, 6, 8, 9, 11, 12]
C[N+](C)(C)CC1=C(C[N+](C)(C)C)C=CC=C1	C[N+](C)(C)Cc1ccccc1C[N+](C)(C)C	6	[5, 6, 12, 13, 14, 15]
CCN(CC)CCCNC1=C2C=C(OC)C=CC2=NC3=C1C=CC(=C3)Cl	CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12	14	[9, 10, 11, 12, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24]
COCC(=O)C1=CC=CC=C1	COCC(=O)c1ccccc1	6	[5, 6, 7, 8, 9, 10]
CCN(CC)CCC[CH](C)NC1=C2C=C(C)C(=CC2=NC=C1C)Cl.OP(O)(O)=O	CCN(CC)CCCC(C)Nc1c(C)cnc2cc(Cl)c(C)cc12.O=P(O)(O)O	10	[12, 13, 14, 15, 17, 18, 19, 20, 21, 22]
CCCCCC(=O)CC(=O)CC	CCCCCC(=O)CC(=O)CC	0	[]
CCC(CC)(CC)[CH](O)C1=CC=CC=C1	CCC(CC)(CC)C(O)c1ccccc1	6	[10, 11, 12, 13, 14, 15]
CC(C)(C)OC(=O)C[CH](O)C1=CC=CC=C1	CC(C)(C)OC(=O)CC(O)c1ccccc1	6	[11, 12, 13, 14, 15, 16]
ClC1=C2NC3=C(Cl)C(=CC(=C3SC2=C(Cl)C=C1)Cl)C#N	Clc1c2Nc3c(Cl)c(C#N)cc(Cl)c3Sc2c(Cl)cc1	12	[1, 2, 4, 5, 7, 8, 9, 10, 12, 13, 15, 16]
CN(C)C1=CC=C(C=CC(=O)C2=CC=CC=C2)C=C1	CN(C)c1ccc(C=CC(=O)c2ccccc2)cc1	12	[3, 4, 5, 6, 11, 12, 13, 14, 15, 16, 17, 18]
CCCCN(CCCC)C(=O)C[C](C)(O)C1=CC=CC=C1	CCCCN(CCCC)C(=O)CC(C)(O)c1ccccc1	6	[15, 16, 17, 18, 19, 20]
CCOC(=O)[CH](C#N)C1=CC=CC=C1	CCOC(=O)C(C#N)c1ccccc1	6	[9, 10, 11, 12, 13, 14]
CN(C)C(C1=CC=CC=C1)C2=CC=CC=C2	CN(C)C(c1ccccc1)c1ccccc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
O[CH](C1=CC=C(Cl)C=C1)C(=O)C2=CC=C(Cl)C=C2	OC(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	12	[3, 4, 5, 6, 8, 9, 12, 13, 14, 15, 17, 18]
CCCC(=O)CC(=O)CC(C)C	CCCC(=O)CC(=O)CC(C)C	0	[]
CCN(CC)CCCC#N	CCN(CC)CCCC#N	0	[]
CC[CH](C(=O)OC)C(=O)C1=CC=CC=C1	CCC(C(=O)OC)C(=O)c1ccccc1	6	[10, 11, 12, 13, 14, 15]
CC(=O)NC1=CC=C(C=C1)C(=O)[CH]([CH](N2CCOCC2)C3=CC=CC=C3)N4CCOCC4	O=C(C)Nc1ccc(C(=O)C(N2CCOCC2)C(c2ccccc2)N2CCOCC2)cc1	12	[4, 5, 6, 7, 8, 9, 22, 23, 24, 25, 26, 27]
O=C([CH]([CH](N1CCOCC1)C(=O)C2=CC=CC=C2)N3CCOCC3)C4=CC=CC=C4	O=C(c1ccccc1)C(N1CCOCC1)C(C(=O)c1ccccc1)N1CCOCC1	12	[14, 15, 16, 17, 18, 19, 26, 27, 28, 29, 30, 31]
O=C(C=CC1=CC=CC=C1)C2=CC=C(C=C2)N=CC3=CC=CC=C3	O=C(C=Cc1ccccc1)c1ccc(N=Cc2ccccc2)cc1	18	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 18, 19, 20, 21, 22, 23]
NC1=CC=C(C=C1)C(=O)C=CC2=CC=CC=C2	Nc1ccc(C(=O)C=Cc2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 15, 16]
CCOC(=O)NC1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)N(C)C	CCOC(=O)Nc1ccc(C(=O)C=Cc2ccc(N(C)C)cc2)cc1	12	[6, 7, 8, 9, 10, 11, 16, 17, 18, 19, 20, 21]
CN(C)C1=CC=C(C=CC(=O)C2=CC=C(NC(C)=O)C=C2)C=C1	CN(C)c1ccc(C=CC(=O)c2ccc(NC(=O)C)cc2)cc1	12	[3, 4, 5, 6, 11, 12, 13, 14, 19, 20, 21, 22]
CCN(CC)C1=CC=C(C=CC(=O)C2=CC=C(NC(C)=O)C=C2)C=C1	CCN(CC)c1ccc(C=CC(=O)c2ccc(NC(=O)C)cc2)cc1	12	[5, 6, 7, 8, 13, 14, 15, 16, 21, 22, 23, 24]
CCCCOC1=CC=C(NC[S](=O)=O)C=N1	CCCCOc1ncc(NC[S](=O)=O)cc1	6	[5, 6, 7, 8, 14, 15]
NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CS2.C=O	Nc1ccc(S(=O)(=O)Nc2sccn2)cc1.C=O	11	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 15]
OC1=C(CCCC2=CC=C(OC3=CC=CC=C3)C=C2)C(=O)C4=C(C=CC=C4)C1=O	OC1=C(CCCc2ccc(Oc3ccccc3)cc2)C(=O)c2ccccc2C1=O	18	[6, 7, 8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 21, 22, 23, 24, 25, 26]
OC(=O)C1=C(Cl)N=CC=C1	OC(=O)c1cccnc1Cl	6	[3, 4, 6, 7, 8, 9]
OC(=O)CSC1=C(C=CC=C1)C(O)=O	OC(=O)CSc1ccccc1C(=O)O	6	[5, 6, 7, 8, 9, 10]
O=C1C2=C(CCCC2)C(=O)C3=C1C=CC=C3	O=C1C2=C(CCCC2)C(=O)c2ccccc12	6	[10, 11, 12, 13, 14, 15]
CCCCCN(CCCCC)CCCNC1=C2C=C(OC)C=CC2=NC3=C1CCCC3.OP(O)(O)=O	CCCCCN(CCCCC)CCCNc1c2CCCCc2nc2c1cc(OC)cc2.O=P(O)(O)O	10	[15, 16, 17, 18, 21, 22, 23, 24, 25, 26]
CCCCN(CCCC)C(=N)C1=C(C)C=C(C)C=C1C	CCCCN(CCCC)C(=N)c1c(C)cc(C)cc1C	6	[11, 12, 14, 15, 17, 18]
NC1=CC=C(C=N1)C(O)=O	Nc1ccc(C(=O)O)cn1	6	[1, 2, 3, 4, 5, 6]
CCCCCN(CCCCC)CCCNC1=C2C=C(Cl)C=CC2=NC3=C1CCCC3.OP(O)(O)=O	CCCCCN(CCCCC)CCCNc1c2CCCCc2nc2c1cc(Cl)cc2.OP(=O)(O)O	10	[15, 16, 17, 18, 20, 21, 22, 23, 24, 25]
[O-][N+](=O)C(=CC1=CC=CC=C1)C2=CC=CC=C2	[O-][N+](=O)C(=Cc1ccccc1)c1ccccc1	12	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
OC(=O)C1=C2C=CC=CC2=NC3=C1C=CC=C3	OC(=O)c1c2ccccc2nc2ccccc12	14	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
C[CH]1CCN(CC1)[CH](CC(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3	CC1CCN(C(CC(=O)c2ccccc2)C(=O)c2ccccc2)CC1	12	[13, 14, 15, 16, 17, 18, 21, 22, 23, 24, 25, 26]
OCCN[CH]([CH](O)C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2	OCCNC(C(O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	12	[9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 21, 22]
C[CH]1CCCCN1[CH](CC(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3	CC1CCCCN1C(CC(=O)c1ccccc1)C(=O)c1ccccc1	12	[13, 14, 15, 16, 17, 18, 21, 22, 23, 24, 25, 26]
OCCN[CH](C(=O)C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2	OCCNC(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	12	[8, 9, 10, 11, 13, 14, 15, 16, 17, 18, 20, 21]
CSC1=NC(=NC(=N1)C)SC	CSc1nc(C)nc(SC)n1	6	[2, 3, 4, 5, 6, 7]
[O-][N+](=O)N1C(=O)CCC1=O	[O-][N+](=O)N1C(=O)CCC1=O	0	[]
CO.[O-][N+](=O)N1C(=O)CCC1=O	CO.[O-][N+](=O)N1C(=O)CCC1=O	0	[]
[O-][N+](=O)N1C(=O)C2=C(C=CC=C2)C1=O	[O-][N+](=O)N1C(=O)c2ccccc2C1=O	6	[6, 7, 8, 9, 10, 11]
OCC1=CC=CC=C1.[O-][N+](=O)N2C(=O)C3=C(C=CC=C3)C2=O	[O-][N+](=O)N1C(=O)c2ccccc2C1=O.OCc1ccccc1	12	[2, 3, 4, 5, 6, 7, 14, 15, 16, 17, 18, 19]
CCCC[CH](CC)C=CC1=NC2=C(C=CC=C2)C=C1	CCCCC(CC)C=Cc1nc2ccccc2cc1	10	[10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
O=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3	O=P(c1ccccc1)(c1ccccc1)c1ccccc1	18	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
N#CCCN1C2=C(C=CC=C2)C3=CC=CC=C13	N#CCCn1c2ccccc2c2ccccc12	13	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
OC(=O)CCN1C2=C(C=CC=C2)C3=CC=CC=C13	OC(=O)CCn1c2ccccc2c2ccccc12	13	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
OC(=O)CC1=C(F)C=CC=C1	OC(=O)Cc1ccccc1F	6	[4, 5, 7, 8, 9, 10]
OC(=O)CC1=CC=C(F)C=C1	OC(=O)Cc1ccc(F)cc1	6	[4, 5, 6, 7, 9, 10]
OC(=O)C1CCOCC1	OC(=O)C1CCOCC1	0	[]
OC(=O)C1(CCOCC1)C(O)=O	OC(=O)C1(C(=O)O)CCOCC1	0	[]
O[CH](C1=NC2=CC=CC=C2N1)C3=CC=CC=C3	OC(c1ccccc1)c1[nH]c2ccccc2n1	15	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
OC(=O)C(OC1=CC=CC=C1)OC2=CC=CC=C2	OC(=O)C(Oc1ccccc1)Oc1ccccc1	12	[5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17]
CC(=O)C1=CC2=C(C=C1)C3=CC=CC=C3S2	CC(=O)c1cc2sc3ccccc3c2cc1	13	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
CC(=O)C1=CC2=C(C=C1)C3=CC=C(C=C3S2)C(C)=O	CC(=O)c1ccc2c(sc3cc(C(=O)C)ccc23)c1	13	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
COC(=O)C1=C(Br)C(=CC=C1)[N+]([O-])=O	COC(=O)c1cccc([N+](=O)[O-])c1Br	6	[4, 5, 7, 8, 9, 10]
O=S1(=O)C2=CC=CC=C2OC3=C1C=CC=C3	O=S1(=O)c2ccccc2Oc2ccccc12	12	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
CCCCCCCCCCCCOC1=CC=C(C=C1)C(O)=O	CCCCCCCCCCCCOc1ccc(C(=O)O)cc1	6	[13, 14, 15, 16, 17, 18]
C[CH](CCN=CC1=C(O)C=CC=C1)N=CC2=C(O)C=CC=C2	CC(CCN=Cc1ccccc1O)N=Cc1ccccc1O	12	[7, 8, 10, 11, 12, 13, 16, 17, 19, 20, 21, 22]
CCO.CCSC1=NC(=CC(=N1)O)C=O	CCO.CCSc1nc(O)cc(C=O)n1	6	[6, 7, 8, 9, 10, 11]
CC1=NC(=C(CCNCCC2=C(C)N=C(C)S2)S1)C	Cc1nc(C)c(CCNCCc2sc(C)nc2C)s1	10	[1, 2, 3, 4, 10, 11, 13, 14, 16, 17]
NNC(=O)C1C(C1C(=O)NN)C(=O)NN	NNC(=O)C1C(C(=O)NN)C1C(=O)NN	0	[]
CC(C)N(C(C)C)[P](=O)(O[P](=O)(N(C(C)C)C(C)C)C1=CC=C(C=C1)[N+]([O-])=O)C2=CC=C(C=C2)[N+]([O-])=O	CC(C)N(C(C)C)P(=O)(OP(=O)(N(C(C)C)C(C)C)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	12	[19, 20, 21, 22, 23, 24, 28, 29, 30, 31, 32, 33]
NC1=CC=C(C=C1)P(O)(O)=O	Nc1ccc(P(=O)(O)O)cc1	6	[1, 2, 3, 4, 5, 6]
C[CH]1N[CH](C)S[CH](C)S1	CC1NC(C)SC(C)S1	0	[]
OP(O)(=O)C1=CC(=CC=C1)[N+]([O-])=O	[O-][N+](=O)c1cccc(P(=O)(O)O)c1	6	[4, 5, 6, 7, 8, 9]
OP(O)(=O)C1=CC=C(C=C1)[N+]([O-])=O	[O-][N+](=O)c1ccc(P(=O)(O)O)cc1	6	[4, 5, 6, 7, 8, 9]
CCOC(=O)C(C)(C)[Si](C)(C)C	CCOC(=O)C(C)(C)[Si](C)(C)C	0	[]
CCOC(=O)[CH](C(C)C)C(=O)CC(C)C	CCOC(=O)C(C(C)C)C(=O)CC(C)C	0	[]
OCCOC1=C(Cl)C=C(Cl)C=C1	OCCOc1ccc(Cl)cc1Cl	6	[4, 5, 7, 8, 10, 11]
CCCCCCCCCCCCCCCCCC1=NCCN1	CCCCCCCCCCCCCCCCCC1=NCCN1	0	[]
C1CO[CH](C1)CNC[CH]2CCCO2	C1COC(CNCC2CCCO2)C1	0	[]
COC1=C(N)C=CC(=C1)N=NC2=C(OC)C=CC=C2	COc1cc(N=Nc2ccccc2OC)ccc1N	12	[2, 3, 5, 6, 7, 8, 11, 12, 15, 16, 17, 18]
OC1=CC(=C(O)C=C1)Cl	Oc1ccc(O)c(Cl)c1	6	[1, 2, 3, 4, 6, 7]
C[N+]([O-])=O	C[N+](=O)[O-]	0	[]
CCNC(=O)NCC	CCNC(=O)NCC	0	[]
OC(=O)COC1=C(Cl)C=C(Cl)C(=C1)Cl	OC(=O)COc1cc(Cl)c(Cl)cc1Cl	6	[5, 6, 8, 9, 11, 12]
NC1=CC=CC=N1	Nc1ncccc1	6	[1, 2, 3, 4, 5, 6]
Cl[Sb](Cl)(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3	Cl[Sb](Cl)(c1ccccc1)(c1ccccc1)c1ccccc1	18	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
CN(C)C1=CC=C(C=C1)C2=CC=C(C=C2)N(C)C	CN(C)c1ccc(c2ccc(N(C)C)cc2)cc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CNC1CCCCC1	CNC1CCCCC1	0	[]
ClC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3	ClC(c1ccccc1)(c1ccccc1)c1ccccc1	18	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
CC[N+]1=C2C=CC=CC2=CC=C1	CC[n+]1cccc2ccccc12	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
OC(=O)CCS	OC(=O)CCS	0	[]
CC1=C(OP(=O)(OC2=C(C)C=CC=C2)OC3=C(C)C=CC=C3)C=CC=C1	Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C	18	[1, 2, 7, 8, 10, 11, 12, 13, 15, 16, 18, 19, 20, 21, 22, 23, 24, 25]
S1C2=CC=CC=C2SC3=C1C=CC=C3	c1ccc2Sc3ccccc3Sc2c1	12	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
CCNC(=O)OCC	CCNC(=O)OCC	0	[]
CC(C)(N)CO	CC(C)(N)CO	0	[]
CCC(C)=NO	CCC(=NO)C	0	[]
NCCNCCNCCN	NCCNCCNCCN	0	[]
CC(=O)NC1=CC=C(Cl)C=C1	CC(=O)Nc1ccc(Cl)cc1	6	[4, 5, 6, 7, 9, 10]
CCC[CH](O)CN	CCCC(O)CN	0	[]
NCCNCCN	NCCNCCN	0	[]
OS(=O)(=O)CCBr	OS(=O)(=O)CCBr	0	[]
ClN=C1C=CC(=O)C=C1	ClN=C1C=CC(=O)C=C1	0	[]
COC1=CC2=C(C=O)C=CN=C2C=C1	COc1ccc2nccc(C=O)c2c1	10	[2, 3, 4, 5, 8, 9, 10, 11, 12, 13]
CC1=C(N)N=CC=C1	Cc1cccnc1N	6	[1, 2, 4, 5, 6, 7]
OCC(F)(F)F	OCC(F)(F)F	0	[]
OC(=O)C1CCCCC1	OC(=O)C1CCCCC1	0	[]
CC(C)CCS(O)(=O)=O	CC(C)CCS(=O)(=O)O	0	[]
CCCCNC(=O)OCC	CCCCNC(=O)OCC	0	[]
CCC(C)(C)C1=C(O)C=C(C(=C1)O)C(C)(C)CC	CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O	6	[5, 6, 8, 9, 10, 11]
CC(C)=NNC(N)=O	CC(=NNC(=O)N)C	0	[]
CCCCCCCCCCCC(=O)N(CCCC)CCCC	CCCCCCCCCCCC(=O)N(CCCC)CCCC	0	[]
NC1=CC=CC2=C1C(=O)C3=C(C=CC=C3)C2=O	Nc1cccc2C(=O)c3ccccc3C(=O)c12	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
CC1=NC(=C(C=N1)C#N)N	Cc1ncc(C#N)c(N)n1	6	[1, 2, 3, 4, 5, 6]
CC1=CC(=NC(=C1)C)C	Cc1cc(C)nc(C)c1	6	[1, 2, 3, 4, 5, 6]
NCCNCCO	NCCNCCO	0	[]
C[CH]1CCCCN1	CC1NCCCC1	0	[]
COC1=CC2=C(C=C1OC)[C]34CCN5CC6=CCO[CH]7CC(=O)N2[CH]3[CH]7[CH]6C[CH]45.OS(O)(=O)=O	COc1cc2c(C34CCN5CC6=CCOC7CC(=O)N2C3C7C6CC45)cc1OC.OS(=O)(=O)O	6	[2, 3, 4, 5, 6, 7]
O1C2=CC=CC=C2SC3=C1C=CC=C3	O1c2ccccc2Sc2ccccc12	12	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
C1=CC=C(C=C1)[Bi](C2=CC=CC=C2)C3=CC=CC=C3	c1ccc([Bi](c2ccccc2)c2ccccc2)cc1	18	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CCC[C](C)(CC)C(O)=O	CCCC(C)(CC)C(=O)O	0	[]
CCCCC(CC)(CC)C(O)=O	CCCCC(CC)(CC)C(=O)O	0	[]
CCCCCCCCC(C)(C)C(O)=O	CCCCCCCCC(C)(C)C(=O)O	0	[]
CCCCCCCCC(CC)(CC)C(O)=O	CCCCCCCCC(CC)(CC)C(=O)O	0	[]
CCCCCCCC[C](CC)(CCCC)C(O)=O	CCCCCCCCC(CC)(C(=O)O)CCCC	0	[]
CCC(CC)(CC1=CC=CC=C1)C(O)=O	CCC(CC)(Cc1ccccc1)C(=O)O	6	[6, 7, 8, 9, 10, 11]
CCCC[C](CC)(CC1=CC=CC=C1)C(O)=O	CCCCC(CC)(Cc1ccccc1)C(=O)O	6	[8, 9, 10, 11, 12, 13]
CC1=C(NC(=N)NC2=C(C)C=CC=C2)C=CC=C1	Cc1ccccc1NC(=N)Nc1ccccc1C	12	[1, 2, 7, 8, 10, 11, 12, 13, 14, 15, 16, 17]
C1CNCCN1	C1CNCCN1	0	[]
CC1=CC2=C(C=CC=C2)C=N1	Cc1ncc2ccccc2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CC[N+]1=C2C=CC=CC2=CC=C1C	CC[n+]1c(C)ccc2ccccc12	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
CC1O[Ti]2(O)(O)(OC(C)C(=O)O2)OC1=O	CC1O[Ti]2(O)(O)(OC(C)C(=O)O2)OC1=O	0	[]
C1=CC=C(C=C1)[As](C2=CC=CC=C2)C3=CC=CC=C3	c1ccc([As](c2ccccc2)c2ccccc2)cc1	18	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
O=C1NC(=O)[C](CC2=CC=CC=C2)(N1)C3=CC=CN=C3	O=C1NC(=O)C(Cc2ccccc2)(c2cnccc2)N1	12	[7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19]
CCCCC(=O)N[CH](O)C(Cl)(Cl)[CH](C)Cl	CCCCC(=O)NC(O)C(Cl)(Cl)C(C)Cl	0	[]
ClC1=CC=C(NC(=O)CBr)C=C1	Clc1ccc(NC(=O)CBr)cc1	6	[1, 2, 3, 4, 10, 11]
CC1=CC=C(NC(=O)CBr)C=C1	Cc1ccc(NC(=O)CBr)cc1	6	[1, 2, 3, 4, 10, 11]
ClC(Cl)(Cl)C(=O)NC1=CC=CC=C1	ClC(Cl)(Cl)C(=O)Nc1ccccc1	6	[7, 8, 9, 10, 11, 12]
S([Hg]C1=CC=CC=C1)C2=NC3=C(S2)C=CC=C3	S([Hg]c1ccccc1)c1nc2c(s1)cccc2	15	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
N#CC(C#N)[CH](C#N)C1=CC=CC=C1	N#CC(C#N)C(c1ccccc1)C#N	6	[9, 10, 11, 12, 13, 14]
OC1=C(C=CC=C1)C(=O)NC2=C3C=CC=CC3=CC=C2	Oc1ccccc1C(=O)Nc1cccc2ccccc12	16	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
OC1=C(C=CC=C1)C(=O)NC2=CC3=C(C=CC=C3)C=C2	Oc1ccccc1C(=O)Nc1cc2c(cc1)cccc2	16	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
ClC1=CC=C(C=C1)C=CC2=CC=CC=N2	Clc1ccc(C=Cc2ncccc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
ClC1=CC=C(C=C1)C=CC2=CC=NC=C2	Clc1ccc(C=Cc2ccncc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
N#CC(=CC1=CC=CC=C1)C#N	N#CC(=Cc1ccccc1)C#N	6	[4, 5, 6, 7, 8, 9]
[O-][N+](=O)C1=CC=CC(=C1)C=C(C#N)C#N	[O-][N+](=O)c1cccc(C=C(C#N)C#N)c1	6	[3, 4, 5, 6, 7, 8]
ClC1=CC=C(C=C1)C=C(C#N)C#N	Clc1ccc(C=C(C#N)C#N)cc1	6	[1, 2, 3, 4, 5, 6]
ClC1=CC(=C(C=C1)C=C(C#N)C#N)Cl	N#CC(=Cc1ccc(Cl)cc1Cl)C#N	6	[1, 2, 3, 4, 5, 6]
ClC1=C(Cl)C=C(C=C1)C=C(C#N)C#N	N#CC(=Cc1ccc(Cl)c(Cl)c1)C#N	6	[1, 2, 4, 5, 6, 7]
O=C(NC1=CC=CC=C1)C=CC2=CC=CC=C2	O=C(Nc1ccccc1)C=Cc1ccccc1	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
CCCCCCCNP(Cl)(Cl)=S	CCCCCCCNP(=S)(Cl)Cl	0	[]
CCCNP(=S)(NCCC)NCCC	CCCNP(=S)(NCCC)NCCC	0	[]
CCCCCCCNP(=S)(NCCCCCCC)NCCCCCCC	CCCCCCCNP(=S)(NCCCCCCC)NCCCCCCC	0	[]
CCCCCCCCNP(=S)(NCCCCCCCC)NCCCCCCCC	CCCCCCCCNP(=S)(NCCCCCCCC)NCCCCCCCC	0	[]
CCCCCCCCCCCCNP(=S)(NCCCCCCCCCCCC)NCCCCCCCCCCCC	CCCCCCCCCCCCNP(=S)(NCCCCCCCCCCCC)NCCCCCCCCCCCC	0	[]
CC1(C)[CH]2CC[C](C)(C2)C1=NO	CC12CCC(C1)C(C)(C)C2=NO	0	[]
N(N=CC1=CC=CO1)C2=CC=CC=C2	N(N=Cc1occc1)c1ccccc1	11	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
S=C1NC2=C(C=CC=C2S1)C3=CC=CC=C3	S=c1[nH]c2c(s1)cccc2c1ccccc1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
CC1=C(Cl)C2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O	Cc1ccc2C(=O)c3ccccc3C(=O)c2c1Cl	12	[1, 2, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15]
BrC[CH](Br)[CH](Br)CBr	BrCC(Br)C(Br)CBr	0	[]
N#C[CH](C1CCCCC1)C2=CC=CC=C2	N#CC(C1CCCCC1)c1ccccc1	6	[10, 11, 12, 13, 14, 15]
CC(C)[C](C)(O)C1=CC=CC=C1	CC(C)C(C)(O)c1ccccc1	6	[6, 7, 8, 9, 10, 11]
OCCCCCCO	OCCCCCCO	0	[]
O=C1CCC(=C1)C2=CC=CC=C2	O=C1CCC(c2ccccc2)=C1	6	[6, 7, 8, 9, 10, 11]
NCCCCCC#N	NCCCCCC#N	0	[]
COC(=O)CCC(O)=O	COC(=O)CCC(=O)O	0	[]
CC1=CC=C(CCC(O)=O)C=C1	Cc1ccc(CCC(=O)O)cc1	6	[1, 2, 3, 4, 10, 11]
CCC[CH](O)CO	CCCC(O)CO	0	[]
CC[C](C)(OC(C)=O)C#N	CCC(OC(=O)C)(C#N)C	0	[]
CC(=O)O[C](C)(C#N)[C](C)(OC(C)=O)C#N	CC(=O)OC(C)(C#N)C(C)(C#N)OC(=O)C	0	[]
CSC(N)=N.OS(O)(=O)=O	CSC(=N)N.OS(=O)(=O)O	0	[]
COC(=O)[CH](O)[CH](O)C(=O)OC	COC(=O)C(O)C(O)C(=O)OC	0	[]
CC(C)[CH](C)OC(C)=O	CC(C)C(OC(=O)C)C	0	[]
OC(=O)[CH]1[CH](C(O)=O)[C]2(Cl)C(=C(Cl)[C]1(Cl)C2(Cl)Cl)Cl	OC(=O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl	0	[]
O=C(CCC#N)C1=CC=CC=C1	O=C(CCC#N)c1ccccc1	6	[6, 7, 8, 9, 10, 11]
O=C1OC(=O)C2=C3C=CC=CC3=CC=C12	O=C1OC(=O)c2c1ccc1ccccc21	10	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
C[N+](C)(C)[CH]1CS(=O)(=O)C=C1	C[N+](C)(C)C1CS(=O)(=O)C=C1	0	[]
CC(C)(O)C#C	CC(C)(O)C#C	0	[]
C[CH]1CCCCC1=O	CC1C(=O)CCCC1	0	[]
CC(=O)OCCCCCCCCCC=C	CC(=O)OCCCCCCCCCC=C	0	[]
CCN(CC)C(=O)CCC(O)=O	CCN(CC)C(=O)CCC(=O)O	0	[]
C[CH]1C=C[CH](C)[CH](COC(C)=O)[CH]1COC(C)=O	CC(=O)OCC1C(C)C=CC(C)C1COC(=O)C	0	[]
ClN=C1C=C(Br)C(=O)C(=C1)Br	ClN=C1C=C(Br)C(=O)C(Br)=C1	0	[]
CC[N+]1=C2C=CC(=CC2=CC=C1C)C	CC[n+]1c(C)ccc2cc(C)ccc12	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
OC(=O)C1=CC=C(NC(=O)C2=C(O)C=CC=C2)C=C1	OC(=O)c1ccc(NC(=O)c2ccccc2O)cc1	12	[3, 4, 5, 6, 10, 11, 13, 14, 15, 16, 17, 18]
OC(=O)COC1=C(C=CC=C1)C(=O)NC2=CC=CC=C2	OC(=O)COc1ccccc1C(=O)Nc1ccccc1	12	[5, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19]
BrC1=CC=C(C=C1)C=C(C#N)C#N	Brc1ccc(C=C(C#N)C#N)cc1	6	[1, 2, 3, 4, 5, 6]
S=C1SC2=C(C=CC=C2)N1CCNC3=CC=CC=C3	S=c1sc2ccccc2n1CCNc1ccccc1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 13, 14, 15, 16, 17, 18]
OC1=CC=C(C=C1CSC#N)[N+]([O-])=O	[O-][N+](=O)c1ccc(O)c(CSC#N)c1	6	[1, 2, 3, 4, 5, 6]
ClC1=C(Cl)C(=O)C2=C(C=CC=C2)C1=O	ClC1=C(Cl)C(=O)c2ccccc2C1=O	6	[6, 7, 8, 9, 10, 11]
C[CH](OC1=C(C=CC=C1)C2=CC=CC=C2)C(O)=O	CC(Oc1ccccc1c1ccccc1)C(=O)O	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
CC(=O)O[Hg]C1=CC=C(C=C1)N=CC2=C(O)C=CC=C2	CC(=O)O[Hg]c1ccc(N=Cc2ccccc2O)cc1	12	[5, 6, 7, 8, 9, 10, 13, 14, 16, 17, 18, 19]
[O-][N+](=O)C1=CC(=C(SC#N)C=C1)[N+]([O-])=O	[O-][N+](=O)c1ccc(SC#N)c([N+](=O)[O-])c1	6	[3, 4, 5, 6, 10, 11]
OC1=CC=C(C=C1CCl)[N+]([O-])=O	[O-][N+](=O)c1ccc(O)c(CCl)c1	6	[1, 2, 3, 4, 5, 6]
ClC1=C(C=CC=C1)C=C(C#N)C#N	Clc1ccccc1C=C(C#N)C#N	6	[1, 2, 3, 4, 5, 6]
NC1=C(SC#N)C=C(C=C1)S(N)(=O)=O	Nc1ccc(S(=O)(=O)N)cc1SC#N	6	[1, 2, 6, 7, 8, 9]
[O-][N+](=O)C1=CC=CC(=C1)OC[CH]2CO2	[O-][N+](=O)c1cccc(OCC2CO2)c1	6	[3, 4, 5, 6, 7, 8]
ClC1=C(Cl)C=C(C=C1)[CH](C#N)C(C#N)C#N	N#CC(C#N)C(C#N)c1ccc(Cl)c(Cl)c1	6	[1, 2, 4, 5, 6, 7]
S=P(NC1CCCCC1)(NC2CCCCC2)NC3CCCCC3	S=P(NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1	0	[]
CC1=C(NC(=O)CBr)C=CC=C1	Cc1ccccc1NC(=O)CBr	6	[1, 2, 8, 9, 10, 11]
N#CC(=CC=CC1=CC=CO1)C#N	N#CC(=CC=Cc1occc1)C#N	5	[6, 7, 8, 9, 10]
NS(=O)(=O)C1=CC=C(NC(=O)CBr)C=C1	NS(=O)(=O)c1ccc(NC(=O)CBr)cc1	6	[4, 5, 6, 7, 13, 14]
NC1=C(SSC2=CC(=CC=C2N)S(N)(=O)=O)C=C(C=C1)S(N)(=O)=O	Nc1ccc(S(=O)(=O)N)cc1SSc1c(N)ccc(S(=O)(=O)N)c1	12	[1, 2, 5, 6, 7, 8, 9, 10, 16, 17, 18, 19]
CCCCCN(CCCCC)CC(=O)O[CH]1C[CH]2CC[C]1(C)C2(C)C	CCCCCN(CCCCC)CC(=O)OC1CC2CCC1(C)C2(C)C	0	[]
COCCCN	COCCCN	0	[]
OCNC(=O)C=C	OCNC(=O)C=C	0	[]
OC1=NC2=C(C=CC=C2)C=C1	Oc1nc2ccccc2cc1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
OC(=O)CC[CH](NC(=O)OCC1=CC=CC=C1)C(O)=O	OC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)O	6	[12, 13, 14, 15, 16, 17]
CC(=O)OC[CH]1[CH]2CC[CH](C2)[CH]1COC(C)=O	CC(=O)OCC1C2CC(CC2)C1COC(=O)C	0	[]
C[CH]1CCC[CH](COC(C)=O)[CH]1COC(C)=O	CC(=O)OCC1CCCC(C)C1COC(=O)C	0	[]
COC(=O)C1C2CC(Br)C(C2)C1C(=O)OC	COC(=O)C1C2CC(Br)C(C2)C1C(=O)OC	0	[]
CCOC(=O)[CH]1C2CCC(CC2)[CH]1C(=O)OCC	CCOC(=O)C1C2CCC(CC2)C1C(=O)OCC	0	[]
C=C1CCCC=C1	C=C1CCCC=C1	0	[]
COC(=O)OCC=CCOC(=O)OC	COC(=O)OCC=CCOC(=O)OC	0	[]
CC(C)CC(C)=NO	CC(C)CC(=NO)C	0	[]
CC(=O)O[CH]1CCCC[CH]1OC(C)=O	CC(=O)OC1CCCCC1OC(=O)C	0	[]
CCN(CC)CCC[CH](C)Br	CCN(CC)CCCC(C)Br	0	[]
CC(=O)O[C]1(C)C(=O)OC(=O)[C]1(C)OC(C)=O	CC(=O)OC1(C)C(=O)OC(=O)C1(C)OC(=O)C	0	[]
CC(C)C[CH](C)OC=O	CC(C)CC(C)OC=O	0	[]
CC(C)C[CH](C)OC(C)=O	CC(C)CC(OC(=O)C)C	0	[]
CCCC(=O)O[CH](C)CC(C)C	CCCC(=O)OC(C)CC(C)C	0	[]
CC(C)C[CH](C)OC(=O)CC(C)C	CC(C)CC(=O)OC(C)CC(C)C	0	[]
CCCCCCC(=O)O[CH](C)CC(C)C	CCCCCCC(=O)OC(C)CC(C)C	0	[]
COC1=CC=C(C=C1)C(=O)O[CH](C)CC(C)C	COc1ccc(C(=O)OC(CC(C)C)C)cc1	6	[2, 3, 4, 5, 6, 7]
CC(C)C[CH](C)OC(=O)C1=CC=C(C=C1)[N+]([O-])=O	CC(C)CC(C)OC(=O)c1ccc([N+](=O)[O-])cc1	6	[10, 11, 12, 13, 14, 15]
CC1=CC(=C(CCl)C=C1)C	Cc1ccc(CCl)c(C)c1	6	[1, 2, 3, 4, 7, 8]
BrCCCCN1C(=O)C2=C(C=CC=C2)C1=O	BrCCCCN1C(=O)c2ccccc2C1=O	6	[8, 9, 10, 11, 12, 13]
CCCCCCN(CCCCCC)CCCCCCCCCCCO	CCCCCCN(CCCCCC)CCCCCCCCCCCO	0	[]
[I]1C2=C(C=CC=C2)C3=C1C=CC=C3	I1c2ccccc2c2ccccc12	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
OC(=O)C1=C(Cl)C=C(Cl)C=C1	OC(=O)c1ccc(Cl)cc1Cl	6	[3, 4, 6, 7, 9, 10]
NC1=CC=C(F)C=C1	Nc1ccc(F)cc1	6	[1, 2, 3, 4, 6, 7]
NC1=CC=C(CCC2=CC=C(N)C=C2)C=C1	Nc1ccc(CCc2ccc(N)cc2)cc1	12	[1, 2, 3, 4, 7, 8, 9, 10, 12, 13, 14, 15]
CC(=O)CC1=CC=C(C=C1)[N+]([O-])=O	CC(=O)Cc1ccc([N+](=O)[O-])cc1	6	[4, 5, 6, 7, 8, 9]
CCC(=O)C1=CC=C(C=C1)[N+]([O-])=O	CCC(=O)c1ccc([N+](=O)[O-])cc1	6	[4, 5, 6, 7, 8, 9]
CCC(=O)C1=CC(=CC(=C1)C(=O)CC)C(=O)CC	CCC(=O)c1cc(C(=O)CC)cc(C(=O)CC)c1	6	[4, 5, 6, 7, 8, 9]
ClC1=C(C=CC=C1)C=CC(=O)C=CC2=C(Cl)C=CC=C2	Clc1ccccc1C=CC(=O)C=Cc1ccccc1Cl	12	[1, 2, 3, 4, 5, 6, 13, 14, 16, 17, 18, 19]
O=NN(C1=CC=CC=C1)C2=CC=CC=C2	O=NN(c1ccccc1)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)C(=O)C=CC2=CC=CC=C2	Cc1c(C(=O)C=Cc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]	12	[1, 2, 3, 4, 5, 6, 17, 18, 19, 20, 21, 22]
CC(=O)CC1=CC=C(C=C1)C2=CC=CC=C2	CC(=O)Cc1ccc(c2ccccc2)cc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
COC1=CC(=C2N=CC=CC2=C1OC)[N+]([O-])=O	COc1cc([N+](=O)[O-])c2ncccc2c1OC	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
COC1=CC=C(C=C1)C2=CC(=O)C(=CC2=O)C3=CC=C(OC)C=C3	COc1ccc(C2=CC(=O)C(c3ccc(OC)cc3)=CC2=O)cc1	12	[2, 3, 4, 5, 6, 7, 16, 17, 18, 19, 22, 23]
C=CN1C(=O)CCC1=O	C=CN1C(=O)CCC1=O	0	[]
ClC1=CC2=C(NC(=O)CS2)C=C1	Clc1ccc2NC(=O)CSc2c1	6	[1, 2, 3, 4, 10, 11]
CC1=C(C#N)C(=C2C=CC=CC2=C1)O	Cc1cc2ccccc2c(O)c1C#N	10	[1, 2, 5, 6, 7, 8, 9, 10, 11, 12]
ClC1=CC2=NC=CC(=C2C=C1)Cl	Clc1ccc2c(Cl)ccnc2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
ClC1=CC=C(CCC2=CC=C(Cl)C=C2)C=C1	Clc1ccc(CCc2ccc(Cl)cc2)cc1	12	[1, 2, 3, 4, 7, 8, 9, 10, 12, 13, 14, 15]
CCCCCCCC(=O)CCCCCCC	CCCCCCCC(=O)CCCCCCC	0	[]
CC1=C(C=C(C(=C1[N+]([O-])=O)Br)[N+]([O-])=O)[N+]([O-])=O	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-]	6	[1, 2, 3, 4, 5, 6]
CC1=C(N)C=C(C=C1)C(O)=O	Cc1ccc(C(=O)O)cc1N	6	[1, 2, 4, 5, 6, 7]
C1=CC=C(C=C1)C2=CC(=NC(=C2)C3=CC=CN=C3)C4=CC=CN=C4	c1ccc(c2cc(c3cccnc3)nc(c3cccnc3)c2)cc1	24	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
COC1=CC=C2C=CC=CC2=C1C=C(C)C(O)=O	COc1ccc2ccccc2c1C=C(C)C(=O)O	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
CC(C)(C)C(=O)CC(C1=CC=CC=C1)C2=CC=CC=C2	CC(C)(C)C(=O)CC(c1ccccc1)c1ccccc1	12	[8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
CC1=C(Br)C(=C(C(O)=O)C(=C1)C)C	Cc1cc(C)c(C(=O)O)c(C)c1Br	6	[1, 2, 4, 5, 9, 10]
C=CCCCCCCCCC(=O)CCCCCCCCC=C	C=CCCCCCCCCC(=O)CCCCCCCCC=C	0	[]
CC(=O)NCCNC(C)=O	CC(=O)NCCNC(=O)C	0	[]
OC1(CC=C)C(=C(C2=CC=CC=C2)C(=C1C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5	OC1(CC=C)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1	24	[7, 8, 9, 10, 11, 12, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32]
[O-][N+](=O)C1=C2C=CC=C(C(Cl)=O)C2=CC=C1	[O-][N+](=O)c1cccc2c(C(=O)Cl)cccc12	10	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15]
CC1(C)[CH](CC[C]1(C)C(N)=O)C(O)=O	CC1(C)C(C(=O)O)CCC1(C)C(=O)N	0	[]
CC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O	Cc1ccc2C(=O)c3ccccc3C(=O)c2c1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
[O-][N+](=O)C1=CC=C(CCC2=CC=C(C=C2)[N+]([O-])=O)C=C1	[O-][N+](=O)c1ccc(CCc2ccc([N+](=O)[O-])cc2)cc1	12	[3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 18, 19]
COC1=CC=CC(=C1[N+]([O-])=O)C(O)=O	COc1cccc(C(=O)O)c1[N+](=O)[O-]	6	[2, 3, 4, 5, 6, 7]
BrC(Br)(Br)C1=NC2=C(C=CC=C2)C=C1	BrC(Br)(Br)c1nc2ccccc2cc1	10	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
ClCC[CH]1NC(=O)[CH](CCCl)NC1=O	ClCCC1NC(=O)C(CCCl)NC1=O	0	[]
CC1=CC=C(C=C1)C(=O)CCCC(=O)C2=CC=C(C)C=C2	Cc1ccc(C(=O)CCCC(=O)c2ccc(C)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 14, 15, 16, 17, 19, 20]
BrC1=NC(=CC=C1)Br	Brc1cccc(Br)n1	6	[1, 2, 3, 4, 5, 6]
NC1=C2C=CC=CC2=C(C=C1)[N+]([O-])=O	Nc1ccc([N+](=O)[O-])c2ccccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CC(=O)C1=C(O)C=CC=C1O	CC(=O)c1c(O)cccc1O	6	[3, 4, 6, 7, 8, 9]
CC1=C(C=CC=C1)C(=O)C2=C(C)C=CC=C2	Cc1ccccc1C(=O)c1ccccc1C	12	[1, 2, 3, 4, 5, 6, 9, 10, 12, 13, 14, 15]
CC(=O)C1=CC(=C(C)C=C1)[N+]([O-])=O	CC(=O)c1ccc(C)c([N+](=O)[O-])c1	6	[3, 4, 5, 6, 8, 9]
CC1=C2NC=CC2=CC=C1	Cc1cccc2cc[nH]c12	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CCCCC(=O)C1=CC(=CC(=C1)OC)OC	CCCCC(=O)c1cc(OC)cc(OC)c1	6	[6, 7, 8, 9, 10, 11]
CCOC(=O)C1=CC2=C(OC1=O)C=CC=C2	CCOC(=O)c1cc2ccccc2oc1=O	10	[5, 6, 7, 8, 9, 10, 12, 13, 14, 15]
OC(=O)C1CCC(CC1)C(O)=O	OC(=O)C1CCC(C(=O)O)CC1	0	[]
C[CH]1CCC(=CC1)C(O)=O	CC1CCC(C(=O)O)=CC1	0	[]
OC1=C(C=CC=C1)C(=O)C2=CC=CC=C2	Oc1ccccc1C(=O)c1ccccc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
COC(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2	COC(=O)C(O)(c1ccccc1)c1ccccc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
COC1=CC=C(C=C1OC)C(=O)CCC(O)=O	COc1ccc(C(=O)CCC(=O)O)cc1OC	6	[2, 3, 4, 5, 6, 7]
ClC1=C2C=CC3=C(N=CC=C3Cl)C2=NC=C1	Clc1ccnc2c1ccc1c(Cl)ccnc21	14	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 13, 14, 15]
COC1=CC=C(C=C1)C=NC(=S)NC(N)=S	COc1ccc(C=NC(=S)NC(=S)N)cc1	6	[2, 3, 4, 5, 6, 7]
CCC=NC(=S)NC(N)=S	CCC=NC(=S)NC(=S)N	0	[]
C1O[CH]1[CH]2CO2	C1OC1C1CO1	0	[]
BrC[CH]1CO1	BrCC1CO1	0	[]
C=CCOC[CH]1CO1	C=CCOCC1CO1	0	[]
C1O[CH]1COC2=C3C=CC=CC3=CC=C2	O(CC1CO1)c1cccc2ccccc12	10	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
ClCCOC[CH]1CO1	ClCCOCC1CO1	0	[]
ClC1=CC(=C(OC[CH]2CO2)C=C1)Cl	Clc1ccc(OCC2CO2)c(Cl)c1	6	[1, 2, 3, 4, 11, 12]
C1O[CH]1COC2=CC=CC=C2	O(CC1CO1)c1ccccc1	6	[6, 7, 8, 9, 10, 11]
OC(CBr)CBr	OC(CBr)CBr	0	[]
C1O[CH]1C2=CC=CC=C2	C1OC1c1ccccc1	6	[4, 5, 6, 7, 8, 9]
CCCCCCCC[CH]1O[CH]1CCCCCCCC(O)=O	CCCCCCCCC1OC1CCCCCCCC(=O)O	0	[]
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NN	CC(=O)Nc1ccc(S(=O)(=O)NN)cc1	6	[4, 5, 6, 7, 8, 9]
NNC(=O)C1=CC=C(N)C=C1	NNC(=O)c1ccc(N)cc1	6	[4, 5, 6, 7, 9, 10]
NNC(=O)C1=C(O)C=CC(=C1)N	NNC(=O)c1cc(N)ccc1O	6	[4, 5, 7, 8, 9, 10]
NNC(=O)C1=C(N)C=CC=C1	NNC(=O)c1ccccc1N	6	[4, 5, 7, 8, 9, 10]
NNS(=O)(=O)C1=CC=CC=C1	NNS(=O)(=O)c1ccccc1	6	[5, 6, 7, 8, 9, 10]
NNC(=O)C1=CC=CC=C1	NNC(=O)c1ccccc1	6	[4, 5, 6, 7, 8, 9]
COC1=CC(=CC(=N1)OC)C(=O)NN	COc1cc(C(=O)NN)cc(OC)n1	6	[2, 3, 4, 5, 6, 7]
CC=CC(=O)NN	CC=CC(=O)NN	0	[]
NNC(=O)C1=CC=C(O)C=C1	NNC(=O)c1ccc(O)cc1	6	[4, 5, 6, 7, 9, 10]
CC(C)C1=CC=C(C=C1)C(=O)NN	CC(C)c1ccc(C(=O)NN)cc1	6	[3, 4, 5, 6, 7, 8]
NNC(=O)CC(=O)NN	NNC(=O)CC(=O)NN	0	[]
CC1=[N+](C)C=CC=C1.Cl[I]Cl	ClICl.Cc1cccc[n+]1C	6	[1, 2, 4, 5, 6, 7]
OC1=C2C=CC=CC2=C(O)N=N1	Oc1nnc(O)c2ccccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 10, 11]
NNC(=O)C1=C(O)C=CC=C1	NNC(=O)c1ccccc1O	6	[4, 5, 7, 8, 9, 10]
NNC(=O)C1=CC=CS1	NNC(=O)c1sccc1	5	[4, 5, 6, 7, 8]
CC1=CCC(=O)O1	CC1=CCC(=O)O1	0	[]
C[CH]1OC(=O)C=C1	CC1OC(=O)C=C1	0	[]
O[CH](C=O)[CH]1OC(=O)[CH](O)[CH]1O	OC(C=O)C1OC(=O)C(O)C1O	0	[]
CC(=O)NC1=CC=C(C=C1)C=NO	CC(=O)Nc1ccc(C=NO)cc1	6	[4, 5, 6, 7, 8, 9]
ON=C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2	ON=C(c1ccccc1)C(=O)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
ON=C([CH](O)C1=CC=CC=C1)C2=CC=CC=C2	ON=C(c1ccccc1)C(O)c1ccccc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
CC(=O)C(C)=NO	CC(=O)C(=NO)C	0	[]
CCN(CC)[CH]1CCCCC1=NO	CCN(CC)C1C(=NO)CCCC1	0	[]
ON=CC1=CC=C(O1)[N+]([O-])=O	[O-][N+](=O)c1oc(C=NO)cc1	5	[3, 4, 5, 6, 7]
COC1=CC=C(C=C1)C=CC(=NO)C2=CC=CC=C2	COc1ccc(C=CC(=NO)c2ccccc2)cc1	12	[2, 3, 4, 5, 6, 7, 13, 14, 15, 16, 17, 18]
COC1=CC=C(CCC(=NO)C2=CC=CC=C2)C=C1	COc1ccc(CCC(=NO)c2ccccc2)cc1	12	[2, 3, 4, 5, 11, 12, 13, 14, 15, 16, 17, 18]
C[N+](C)(C)C[CH]1COCCO1	C[N+](C)(C)CC1OCCOC1	0	[]
N[CH](CC1=CC=C(O)C=C1)C(=O)NO	NC(Cc1ccc(O)cc1)C(=O)NO	6	[4, 5, 6, 7, 9, 10]
CC(=O)OOC(C)=O	CC(=O)OOC(=O)C	0	[]
CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC	CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC	0	[]
O=C(OOC(=O)C1=CC=CC=C1)C2=CC=CC=C2	O=C(OOC(=O)c1ccccc1)c1ccccc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
CC(C)(C)OO	CC(C)(C)OO	0	[]
CC(C)(C)OOC(C)(C)C	CC(C)(C)OOC(C)(C)C	0	[]
CC(C)(C)OOC(=O)C1=CC=CC=C1	CC(C)(C)OOC(=O)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
O=C(OOC(=O)C1=CC=CC=C1)C2=CC=CC=C2	O=C(OOC(=O)c1ccccc1)c1ccccc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
OC(=O)CCC(=O)OOC(=O)CCC(O)=O	OC(=O)CCC(=O)OOC(=O)CCC(=O)O	0	[]
N=C1NN=C(S1)C2=CC=CC=C2	N=c1[nH]nc(c2ccccc2)s1	11	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
S=C1NC(=CS1)C2=CC=CC=C2	S=c1[nH]c(c2ccccc2)cs1	11	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
S1N=C2C=CC=CC2=N1	s1nc2ccccc2n1	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
S=C1NCCS1	S=C1NCCS1	0	[]
CC1=C(C)SC(=S)N1	Cc1[nH]c(=S)sc1C	5	[1, 2, 4, 5, 7]
CCCCOC1=CC=C(NC(=S)NC2=CC=C(C=C2)N(C)C)C=C1	CCCCOc1ccc(NC(=S)Nc2ccc(N(C)C)cc2)cc1	12	[5, 6, 7, 8, 13, 14, 15, 16, 17, 18, 22, 23]
CCC1=C(NC(=S)NC2=C(CC)C=CC=C2)C=CC=C1	CCc1ccccc1NC(=S)Nc1ccccc1CC	12	[2, 3, 8, 9, 12, 13, 14, 15, 16, 17, 18, 19]
CCN(CC)CCOC1=CC=C(NC(=S)NC2=CC=C(OCC(C)C)C=C2)C=C1	CCN(CC)CCOc1ccc(NC(=S)Nc2ccc(OCC(C)C)cc2)cc1	12	[8, 9, 10, 11, 16, 17, 18, 19, 25, 26, 27, 28]
CCCCOC1=CC=C(NC(=S)NC2=CC=C(OCCN(CC)CC)C=C2)C=C1	CCCCOc1ccc(NC(=S)Nc2ccc(OCCN(CC)CC)cc2)cc1	12	[5, 6, 7, 8, 13, 14, 15, 16, 25, 26, 27, 28]
S=C(NC1=CC=CC=C1)NC2=CC=CC=C2	S=C(Nc1ccccc1)Nc1ccccc1	12	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
CC1=CC=C(NC(=S)NC2=CC=C(C)C=C2)C=C1	Cc1ccc(NC(=S)Nc2ccc(C)cc2)cc1	12	[1, 2, 3, 4, 9, 10, 11, 12, 14, 15, 16, 17]
S=C(NNC1=CC=CC=C1)NNC2=CC=CC=C2	S=C(NNc1ccccc1)NNc1ccccc1	12	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
NNC(=S)NN	NNC(=S)NN	0	[]
CC(=O)NC1=CC=C(C=C1)C=NNC(=S)NN	CC(=O)Nc1ccc(C=NNC(=S)NN)cc1	6	[4, 5, 6, 7, 8, 9]
NNC(=S)NN=CC1=CC=CC=C1	NNC(=S)NN=Cc1ccccc1	6	[7, 8, 9, 10, 11, 12]
NNC(=S)NN=CC1=CC=CO1	NNC(=S)NN=Cc1occc1	5	[7, 8, 9, 10, 11]
NNC(=S)NN=CC1=CC=C(C=C1)[N+]([O-])=O	NNC(=S)NN=Cc1ccc([N+](=O)[O-])cc1	6	[7, 8, 9, 10, 11, 12]
NNC(=S)NN=CC1=CC=CC(=C1)[N+]([O-])=O	NNC(=S)NN=Cc1cccc([N+](=O)[O-])c1	6	[7, 8, 9, 10, 11, 12]
NNC(=S)NN=CC1=CC=CN=C1	NNC(=S)NN=Cc1cccnc1	6	[7, 8, 9, 10, 11, 12]
NNC(=S)NN=CC1=CC=CN1	NNC(=S)NN=Cc1[nH]ccc1	5	[7, 8, 9, 10, 11]
NNC(=S)NN=CC1=CC=C2C=CC=CC2=N1	NNC(=S)NN=Cc1nc2ccccc2cc1	10	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
NNC(=S)NN=CC1=C2C=CC=CC2=NC=C1	NNC(=S)NN=Cc1ccnc2ccccc12	10	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
NNC(=S)NN=CC1=CC=CS1	NNC(=S)NN=Cc1sccc1	5	[7, 8, 9, 10, 11]
NC(=S)NNS(=O)(=O)C1=CC=CC=C1	NC(=S)NNS(=O)(=O)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
NC(=S)NNC(=O)C1=CC=CC=C1	NC(=S)NNC(=O)c1ccccc1	6	[7, 8, 9, 10, 11, 12]
NC(=S)NNC(=O)C1=CC=C(C=C1)[N+]([O-])=O	NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1	6	[7, 8, 9, 10, 11, 12]
NC(=S)NNC(=O)C1=CC(=CC=C1)[N+]([O-])=O	NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1	6	[7, 8, 9, 10, 11, 12]
NNC(=S)NC1=CC=CC=C1	NNC(=S)Nc1ccccc1	6	[5, 6, 7, 8, 9, 10]
CC(=NNC(N)=S)C1=CC=C(Cl)C=C1	CC(=NNC(=S)N)c1ccc(Cl)cc1	6	[7, 8, 9, 10, 12, 13]
NC(=S)NN=CC=CC1=CC=CC=C1	NC(=S)NN=CC=Cc1ccccc1	6	[8, 9, 10, 11, 12, 13]
CC(=NNC(N)=S)C1=CC=CS1	CC(=NNC(=S)N)c1sccc1	5	[7, 8, 9, 10, 11]
CC(=NO)C(C)=NNC(N)=S	CC(=NO)C(=NNC(=S)N)C	0	[]
CCC(C)=NNC(N)=S	CCC(=NNC(=S)N)C	0	[]
CCOC(=O)CC(C)=NNC(N)=S	CCOC(=O)CC(=NNC(=S)N)C	0	[]
CC(C)=NNC(N)=S	CC(=NNC(=S)N)C	0	[]
COC1=CC=C(C=C1)C=NNC(N)=S	COc1ccc(C=NNC(=S)N)cc1	6	[2, 3, 4, 5, 6, 7]
CC(=NNC(N)=S)C1=CC=CC=C1	CC(=NNC(=S)N)c1ccccc1	6	[7, 8, 9, 10, 11, 12]
CC(C)CNC(=S)NN=CC1=CC=C(NC(C)=O)C=C1	CC(C)CNC(=S)NN=Cc1ccc(NC(=O)C)cc1	6	[10, 11, 12, 13, 18, 19]
CC=CC=NNC(N)=S	CC=CC=NNC(=S)N	0	[]
NC(=S)NN=C1CCCCC1	NC(=S)NN=C1CCCCC1	0	[]
CCS(=O)(=O)C1=CC=C(C=C1)C=NNC(N)=S	CCS(=O)(=O)c1ccc(C=NNC(=S)N)cc1	6	[5, 6, 7, 8, 9, 10]
CCCCCCC=NNC(N)=S	CCCCCCC=NNC(=S)N	0	[]
CC(=NNC(N)=S)C1=CC=C(O)C=C1	CC(=NNC(=S)N)c1ccc(O)cc1	6	[7, 8, 9, 10, 12, 13]
NC(=S)NN=C1C(=O)NC2=C1C=CC=C2	NC(=S)NN=C1C(=O)Nc2ccccc12	6	[9, 10, 11, 12, 13, 14]
COC1=CC=C(C=C1)C(C)=NNC(N)=S	COc1ccc(C(=NNC(=S)N)C)cc1	6	[2, 3, 4, 5, 6, 7]
NC(=S)NN=CC1=C2C=CC=CC2=CC=C1	NC(=S)NN=Cc1c2ccccc2ccc1	10	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
NC(=S)NN=CC1=C(O)C=CC(=C1)[N+]([O-])=O	NC(=S)NN=Cc1cc([N+](=O)[O-])ccc1O	6	[6, 7, 9, 10, 11, 12]
NC(=S)NN=CC1=CC=C(S1)[N+]([O-])=O	NC(=S)NN=Cc1sc([N+](=O)[O-])cc1	5	[6, 7, 8, 9, 10]
CC1(C)[CH]2CC[CH](C=NNC(N)=S)[CH]1C2	NC(=S)NN=CC1C2CC(C2(C)C)CC1	0	[]
NC(=S)NN=CC1=CC2=C(OCO2)C=C1	NC(=S)NN=Cc1ccc2OCOc2c1	6	[6, 7, 8, 9, 13, 14]
CCCOC1=CC=C(C=C1)C=NNC(N)=S	CCCOc1ccc(C=NNC(=S)N)cc1	6	[4, 5, 6, 7, 8, 9]
NC(=S)NN=CC1=CC=CC=N1	NC(=S)NN=Cc1ccccn1	6	[6, 7, 8, 9, 10, 11]
NC(=S)NN=CC1=CC=CN=C1	NC(=S)NN=Cc1cccnc1	6	[6, 7, 8, 9, 10, 11]
NC(=S)NN=CC1=CC=NC=C1	NC(=S)NN=Cc1ccncc1	6	[6, 7, 8, 9, 10, 11]
NC(=S)NN=CC1=C2C=CC=CC2=NC=C1	NC(=S)NN=Cc1c2ccccc2ncc1	10	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
NC(=S)NN=CC1=C(O)C=CC=C1	NC(=S)NN=Cc1ccccc1O	6	[6, 7, 9, 10, 11, 12]
NC(=S)NN=CC1=CC=CS1	NC(=S)NN=Cc1sccc1	5	[6, 7, 8, 9, 10]
COC1=C(O)C=CC(=C1)C=NNC(N)=S	COc1cc(C=NNC(=S)N)ccc1O	6	[2, 3, 5, 6, 7, 8]
C1=CC=C(C=C1)C=NC2=CC=CC=C2	c1ccc(C=Nc2ccccc2)cc1	12	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13]
CN(C)C1=[S+][Zn]2(S1)SC(=[S+]2)N(C)C	CN(C)C1=[S+][Zn]2(S1)SC(N(C)C)=[S+]2	0	[]
CC(C)(C)CC(C)(C)C1=CC=C(OCCOCCSC(N)=N)C=C1	CC(C)(C)CC(C)(C)c1ccc(OCCOCCSC(=N)N)cc1	6	[8, 9, 10, 11, 22, 23]
NC1=NC(=C2N=C(CNC3=CC=C(C=C3)C(=O)N[CH](CCC(O)=O)C(O)=O)C=NC2=N1)N	Nc1nc(N)c2c(ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)n2)n1	16	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 28, 29, 30, 31]
CN(CC1=NC2=C(N)N=C(N)N=C2N=C1)C3=CC=C(C=C3)C(=O)N[CH](CCC(O)=O)C(O)=O	CN(Cc1cnc2c(c(N)nc(N)n2)n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1	16	[3, 4, 5, 6, 8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
CC(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C	CC(=O)OCC(=O)C1(O)C2(C)CC(O)C3C(C2CC1)CCC1=CC(=O)CCC31C	0	[]
N[CH](COC(=O)C=[N+]=[N-])C(O)=O	NC(COC(=O)C=[N+]=[N-])C(=O)O	0	[]
NC1=NC(=C2N=CNC2=N1)N	Nc1nc(N)c2nc[nH]c2n1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
ClC1=C2N=CNC2=NC=N1	Clc1ncnc2[nH]cnc12	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
O=P(N1CCOCC1)(N2CC2)N3CC3	O=P(N1CCOCC1)(N1CC1)N1CC1	0	[]
CCOC(N)=O	CCOC(=O)N	0	[]
CNC(C)=O	CNC(=O)C	0	[]
NC=O	NC=O	0	[]
NC1=NC(=C2N=NNC2=N1)O	Nc1nc(O)c2nn[nH]c2n1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CS(=O)(=O)OCCCCOS(C)(=O)=O	CS(=O)(=O)OCCCCOS(=O)(=O)C	0	[]
CCSCC[CH](N)C(O)=O	CCSCCC(N)C(=O)O	0	[]
NC1=NC(=C2N=CNC2=N1)S	Nc1nc(S)c2nc[nH]c2n1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
N1C=NC2=C1N=CN=C2	[nH]1cnc2cncnc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
N[CH](CC1=CC=CS1)C(O)=O	NC(Cc1sccc1)C(=O)O	5	[4, 5, 6, 7, 8]
SC1=C2N=CNC2=NC=N1	Sc1ncnc2[nH]cnc12	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
OC1=NC(=C2N=NNC2=N1)O	Oc1nc(O)c2nn[nH]c2n1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
COC1=CC=C2C(=CC1=O)[CH](CCC3=CC(=C(OC)C(=C23)OC)OC)NC(C)=O	COc1ccc2c3c(CCC(NC(=O)C)c2cc1=O)cc(OC)c(OC)c3OC	13	[2, 3, 4, 5, 6, 7, 8, 14, 15, 16, 17, 20, 21]
N[CH](C=O)[CH](O)[CH](O)[CH](O)CO	NC(C=O)C(O)C(C(CO)O)O	0	[]
N1C=NC2=C1C=CC=C2	[nH]1cnc2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
NC1=NC(=C2C=NNC2=N1)O	Nc1nc(O)c2cn[nH]c2n1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CC(=O)C1=CC=CN=C1	CC(=O)c1cccnc1	6	[3, 4, 5, 6, 7, 8]
CN(CCCl)CCCl	CN(CCCl)CCCl	0	[]
CS(C)=O	CS(=O)C	0	[]
CC(=O)N[CH](O)C(Cl)Cl	CC(=O)NC(O)C(Cl)Cl	0	[]
O[CH](NC(=O)C1=CC=CC=C1)C(Cl)Cl	OC(NC(=O)c1ccccc1)C(Cl)Cl	6	[6, 7, 8, 9, 10, 11]
O[CH](NC(=O)CC1=CC=CC=C1)C(Cl)Cl	OC(NC(=O)Cc1ccccc1)C(Cl)Cl	6	[7, 8, 9, 10, 11, 12]
CC1=CC=C(C=C1)C(=O)C(Cl)=NO	Cc1ccc(C(=O)C(=NO)Cl)cc1	6	[1, 2, 3, 4, 5, 6]
CC(=O)NC1=CC=C(C=C1)C(=O)CCl	CC(=O)Nc1ccc(C(=O)CCl)cc1	6	[4, 5, 6, 7, 8, 9]
ON=C(Cl)C(=O)C1=CC=C(C=C1)C2=CC=CC=C2	ON=C(Cl)C(=O)c1ccc(c2ccccc2)cc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
ON1C(=O)C2=C(C=CC=C2)C1=O	ON1C(=O)c2ccccc2C1=O	6	[4, 5, 6, 7, 8, 9]
CCN(CC)C(=S)SCCC(N)=O	CCN(CC)C(=S)SCCC(=O)N	0	[]
NC(=O)CCSC(=S)N1CCOCC1	NC(=O)CCSC(=S)N1CCOCC1	0	[]
CCCCCCCCCCCCCCCC1=CC=C(O)C=C1	CCCCCCCCCCCCCCCc1ccc(O)cc1	6	[15, 16, 17, 18, 20, 21]
CCCCCCCCCCCCCCCC1=CC(=C(O)C=C1)O	CCCCCCCCCCCCCCCc1cc(O)c(O)cc1	6	[15, 16, 17, 18, 20, 21]
CCCCCCCCCCCCCCCC1=C(O)C=C(O)C=C1	CCCCCCCCCCCCCCCc1c(O)cc(O)cc1	6	[15, 16, 18, 19, 21, 22]
CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O	CCCCCCCCCCCCCCCc1cc(O)cc(O)c1	6	[15, 16, 17, 18, 19, 20]
COB(OC)OC	COB(OC)OC	0	[]
CCCOB(OCCC)OCCC	CCCOB(OCCC)OCCC	0	[]
CCCCOB(OCCCC)OCCCC	CCCCOB(OCCCC)OCCCC	0	[]
CCCCCOB(OCCCCC)OCCCCC	CCCCCOB(OCCCCC)OCCCCC	0	[]
CCCCCCOB(OCCCCCC)OCCCCCC	CCCCCCOB(OCCCCCC)OCCCCCC	0	[]
CC(C)C[CH](C)OB(O[CH](C)CC(C)C)O[CH](C)CC(C)C	CC(C)CC(C)OB(OC(C)CC(C)C)OC(C)CC(C)C	0	[]
CCCCCCCCOB(OCCCCCCCC)OCCCCCCCC	CCCCCCCCOB(OCCCCCCCC)OCCCCCCCC	0	[]
CC(C)CC(CC(C)C)OB(OC(CC(C)C)CC(C)C)OC(CC(C)C)CC(C)C	CC(C)CC(CC(C)C)OB(OC(CC(C)C)CC(C)C)OC(CC(C)C)CC(C)C	0	[]
CCCCCCCCCCCCOB(OCCCCCCCCCCCC)OCCCCCCCCCCCC	CCCCCCCCCCCCOB(OCCCCCCCCCCCC)OCCCCCCCCCCCC	0	[]
CCCCCCCCCCCCCCCCCCOB(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCOB(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC	0	[]
CCCCCCCCC=CCCCCCCCCOB(OCCCCCCCCC=CCCCCCCCC)OCCCCCCCCC=CCCCCCCCC	CCCCCCCCC=CCCCCCCCCOB(OCCCCCCCCC=CCCCCCCCC)OCCCCCCCCC=CCCCCCCCC	0	[]
C[CH]1CC(C)(C)OB(O1)O[CH](C)CC(C)(C)OB2O[CH](C)CC(C)(C)O2	CC1OB(OC(C)CC(C)(C)OB2OC(C)CC(C)(C)O2)OC(C)(C)C1	0	[]
CC1=CC=C(C=C1)C(=O)OC2=CC=CC=C2	Cc1ccc(C(=O)Oc2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15]
CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3C[CH](Br)[C]4(Br)C[CH](Cl)CC[C]4(C)[CH]3CC[C]12C	CC(C)CCCC(C)C1C2(C)CCC3C(CC(Br)C4(Br)CC(Cl)CCC34C)C2CC1	0	[]
CCCCC(C(O)=O)C(O)=O	CCCCC(C(=O)O)C(=O)O	0	[]
NC(=S)NC1=C(Br)C=C(Br)C=C1Br	NC(=S)Nc1c(Br)cc(Br)cc1Br	6	[4, 5, 7, 8, 10, 11]
O=C(CC(CC(=O)C1=CC=CC=C1)C2=CC=CC=N2)C3=CC=CC=C3	O=C(CC(CC(=O)c1ccccc1)c1ncccc1)c1ccccc1	18	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24]
O=C(CC(CC(=O)C1=CC=CC=C1)C2=CC=NC=C2)C3=CC=CC=C3	c1ccc(C(=O)CC(CC(=O)c2ccccc2)c2ccncc2)cc1	18	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24]
CCC1=CC=C(C=CC2=CC=C(C=C2)[N+]([O-])=O)N=C1	CCc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)nc1	12	[2, 3, 4, 5, 8, 9, 10, 11, 12, 13, 17, 18]
O[CH](CC(=O)C1=CC=CC=C1)C2=CC=NC=C2	OC(CC(=O)c1ccccc1)c1ccncc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
ClC1=CC=C(C=C1)C(=O)C=CC2=NC=CC=C2	Clc1ccc(C(=O)C=Cc2ncccc2)cc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 15, 16]
O=C(C=CC1=CC=CC=C1)C2=CC=CC=N2	O=C(c1ncccc1)C=Cc1ccccc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
O=C(C=CC1=NC=CC=C1)C2=CC=CC=C2	O=C(c1ccccc1)C=Cc1ncccc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
OC(C=CC1=CC=CC=C1)(C#CC2=CC=CC=C2)C#CC3=CC=CC=C3	OC(C=Cc1ccccc1)(C#Cc1ccccc1)C#Cc1ccccc1	18	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17, 20, 21, 22, 23, 24, 25]
CC1=CC=C(C=C1)C(=O)C2=CC=C(O)C=C2	Cc1ccc(C(=O)c2ccc(O)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 14, 15]
OC(=O)[CH]1OC2=CC=CC=C2[CH]1C3=CC=CC=C3	OC(=O)C1Oc2ccccc2C1c1ccccc1	12	[6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19]
BrC1=C2C=CC=CC2=CC3=C1C=CC=C3	Brc1c2ccccc2cc2ccccc12	14	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
COC(=O)C1=C(O)C(=C2C=CC=CC2=C1)[N+]([O-])=O	COC(=O)c1cc2ccccc2c([N+](=O)[O-])c1O	10	[4, 5, 7, 8, 9, 10, 11, 12, 13, 14]
OC(=O)C1=CC(=O)C(=C(O1)C(O)=O)O	OC(=O)c1oc(C(=O)O)c(O)c(=O)c1	6	[3, 4, 5, 7, 8, 9]
O(B(OC1=CC=CC=C1)OC2=CC=CC=C2)C3=CC=CC=C3	c1ccc(OB(Oc2ccccc2)Oc2ccccc2)cc1	18	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
CC1=C(OB(OC2=C(C)C=CC=C2)OC3=C(C)C=CC=C3)C=CC=C1	Cc1ccccc1OB(Oc1ccccc1C)Oc1ccccc1C	18	[1, 2, 6, 7, 9, 10, 11, 12, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24]
ClC1=C(OB(OC2=C(Cl)C=CC=C2)OC3=C(Cl)C=CC=C3)C=CC=C1	Clc1ccccc1OB(Oc1ccccc1Cl)Oc1ccccc1Cl	18	[1, 2, 6, 7, 9, 10, 11, 12, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24]
CCCCCCCCCCCCCCCCCCC(CO)CO	CCCCCCCCCCCCCCCCCCC(CO)CO	0	[]
CCCCC(CCC1CCCC1)(C(O)=O)C(O)=O	CCCCC(CCC1CCCC1)(C(=O)O)C(=O)O	0	[]
CN1CCC[CH]1[CH]2CCCNC2	CN1CCCC1C1CCCNC1	0	[]
CCOC(=O)[CH](CCC1=CC=CC=C1)C(C)=O	CCOC(=O)C(CCc1ccccc1)C(=O)C	6	[9, 10, 11, 12, 13, 14]
CC(=O)CCC1=CC=CC=C1	CC(=O)CCc1ccccc1	6	[5, 6, 7, 8, 9, 10]
CCCCCCCCCCCCS	CCCCCCCCCCCCS	0	[]
CC(C)OCCCN	CC(C)OCCCN	0	[]
CCOC(OCC)C(C)(C)OC=O	CCOC(OCC)C(C)(C)OC=O	0	[]
CC1CSSC1	CC1CSSC1	0	[]
O=C(C1CCCCC1)C2=CC=CC=C2	O=C(C1CCCCC1)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
CC(C)CCOC(OCCC(C)C)OCCC(C)C	CC(C)CCOC(OCCC(C)C)OCCC(C)C	0	[]
OC(=O)C(F)(F)C(F)(F)C(F)(F)F	OC(=O)C(F)(F)C(C(F)(F)F)(F)F	0	[]
C[CH]1CCC[CH](C)[CH]1O	CC1CCCC(C)C1O	0	[]
CCC1=CC=NC=C1	CCc1ccncc1	6	[2, 3, 4, 5, 6, 7]
CCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCC	0	[]
CC1(C)[CH](CC[C]1(C)C(O)=O)C(O)=O	OC(=O)C1CCC(C)(C(=O)O)C1(C)C	0	[]
CC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)C	Cc1ccc(C(=O)c2ccccc2)c(C)c1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
CC(=O)C1=CC=C(C=C1)C(C)(C)C	CC(=O)c1ccc(C(C)(C)C)cc1	6	[3, 4, 5, 6, 7, 8]
CCCCCCCC(C(=O)OCC)C(=O)OCC	CCCCCCCC(C(=O)OCC)C(=O)OCC	0	[]
CCCC(CCC1CCCC1)(C(O)=O)C(O)=O	CCCC(CCC1CCCC1)(C(=O)O)C(=O)O	0	[]
CCC1(C)OCCO1	CCC1(C)OCCO1	0	[]
OC(=O)C=CC1=CC=NC=C1	OC(=O)C=Cc1ccncc1	6	[5, 6, 7, 8, 9, 10]
CCOC(=O)C(CCCCC(C(=O)OCC)C(=O)OCC)C(=O)OCC	CCOC(=O)C(CCCCC(C(=O)OCC)C(=O)OCC)C(=O)OCC	0	[]
CCOC(=O)C[CH](C(C(=O)OCC)C(=O)OCC)C1=CC=CC=C1	CCOC(=O)CC(C(C(=O)OCC)C(=O)OCC)c1ccccc1	6	[19, 20, 21, 22, 23, 24]
CC(=O)C1=C(C)C=C(C)C(=C1)C	CC(=O)c1cc(C)c(C)cc1C	6	[3, 4, 6, 7, 9, 10]
OCC#CCO	OCC#CCO	0	[]
C1=CC=C(C=C1)C=C2C=CC3=C2C=CC=C3	c1ccc(C=C2c3ccccc3C=C2)cc1	12	[0, 1, 2, 3, 4, 5, 10, 11, 12, 13, 14, 15]
CC(C)(C(O)=O)C(O)=O	OC(=O)C(C)(C)C(=O)O	0	[]
CC(C)O[CH](C(O)=O)C1=CC=CC=C1	CC(C)OC(C(=O)O)c1ccccc1	6	[9, 10, 11, 12, 13, 14]
C1=CN2N=NN=C2C=C1	c1ccc2n(c1)nnn2	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C1=CN2N=NC=C2C=C1	c1ccc2n(c1)nnc2	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
CC1=CN2N=NN=C2C(=C1)[N+]([O-])=O	Cc1cn2nnnc2c([N+](=O)[O-])c1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
O=C1NN(NO1)C2CCCCC2	O=C1NN(C2CCCCC2)NO1	0	[]
CC1=CC(=C(N=O)N=C1)N=O	Cc1cnc(N=O)c(N=O)c1	6	[1, 2, 3, 4, 7, 8]
CCCCC(CCCC)C(O)=O	CCCCC(C(=O)O)CCCC	0	[]
CC(=C)[CH]1CCC(=CC1)C	CC1=CCC(C(=C)C)CC1	0	[]
C[CH]1CC(=CC(=O)C1)C	CC1=CC(=O)CC(C)C1	0	[]
CC1=CC(=O)C[CH](C1)C2=CC=CC=C2	CC1=CC(=O)CC(c2ccccc2)C1	6	[9, 10, 11, 12, 13, 14]
CC(C)NCCCN	CC(C)NCCCN	0	[]
CC(C)(C)C(=O)C(C)(C)C	CC(C)(C)C(=O)C(C)(C)C	0	[]
CC1=CC(=C(C)C=C1)OCC=C	Cc1ccc(C)c(OCC=C)c1	6	[1, 2, 3, 4, 6, 7]
CCCCCCCCCCS	CCCCCCCCCCS	0	[]
CCCCCCCCCCCCCS	CCCCCCCCCCCCCS	0	[]
CCC(=O)C1=CC=C(C)C=C1	CCC(=O)c1ccc(C)cc1	6	[4, 5, 6, 7, 9, 10]
CC1(C)CC2=CC(=CC=C2O1)Br	CC1(C)Cc2cc(Br)ccc2O1	6	[4, 5, 6, 7, 8, 9]
CC(CS)CS	CC(CS)CS	0	[]
NC(=N)SCCCCCSC(N)=N	NC(=N)SCCCCCSC(=N)N	0	[]
CCCC(=O)C1=C(OC)C=CC(=C1)C	CCCC(=O)c1cc(C)ccc1OC	6	[5, 6, 9, 10, 11, 12]
CCCCC(=O)C1=CC(=C(OC)C=C1)C	CCCCC(=O)c1ccc(OC)c(C)c1	6	[6, 7, 8, 9, 12, 13]
CCC1=CC=C(C=C1)[N+]([O-])=O	CCc1ccc([N+](=O)[O-])cc1	6	[2, 3, 4, 5, 6, 7]
CC1=CC=C(C=C1)S(=O)(=O)OCCCCl	Cc1ccc(S(=O)(=O)OCCCCl)cc1	6	[1, 2, 3, 4, 5, 6]
CCCC1=C(C)C(=CC=C1O)C	CCCc1c(O)ccc(C)c1C	6	[3, 4, 6, 7, 8, 9]
CC1=CC(=C(C(=C1)C)C(=O)CBr)C	Cc1cc(C)c(C(=O)CBr)c(C)c1	6	[1, 2, 3, 4, 5, 6]
CCCCCCCCCCCCSC(SCCCCCCCCCCCC)SCCCCCCCCCCCC	CCCCCCCCCCCCSC(SCCCCCCCCCCCC)SCCCCCCCCCCCC	0	[]
[O-][N+](=O)C1=CC=C(C=C1)C=NN=CC2=CC=C(C=C2)[N+]([O-])=O	[O-][N+](=O)c1ccc(C=NN=Cc2ccc([N+](=O)[O-])cc2)cc1	12	[3, 4, 5, 6, 7, 8, 13, 14, 15, 16, 17, 18]
OC1=C(C=CC=C1)C=NN=CC2=C(O)C=CC=C2	Oc1ccccc1C=NN=Cc1ccccc1O	12	[1, 2, 3, 4, 5, 6, 11, 12, 14, 15, 16, 17]
ClC1=CC=C(C=C1)C=NN=CC2=CC=C(Cl)C=C2	Clc1ccc(C=NN=Cc2ccc(Cl)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 16, 17]
CC(=NN=C(C)C1=CC(=CC=C1)[N+]([O-])=O)C2=CC=CC(=C2)[N+]([O-])=O	[O-][N+](=O)c1cccc(C(=NN=C(C)c2cccc([N+](=O)[O-])c2)C)c1	12	[6, 7, 8, 9, 10, 11, 15, 16, 17, 18, 19, 20]
C1=CC=C(C=C1)C=CC=NN=CC=CC2=CC=CC=C2	c1ccc(C=CC=NN=CC=Cc2ccccc2)cc1	12	[0, 1, 2, 3, 4, 5, 14, 15, 16, 17, 18, 19]
OC1=CC=C(C=C1)C=NCCN=CC2=CC=C(O)C=C2	Oc1ccc(C=NCCN=Cc2ccc(O)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 13, 14, 15, 16, 18, 19]
[O-][N+](=O)C1=CC=C(C=C1)N=CC2=CC=C(Cl)C=C2	[O-][N+](=O)c1ccc(N=Cc2ccc(Cl)cc2)cc1	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 16, 17]
C1C[N+]2=CC3=CC=CC=C3O[Cu]24OC5=CC=CC=C5C=[N+]14	c1ccc2C=[N+]3CC[N+]4=Cc5ccccc5O[Cu]34Oc2c1	12	[4, 5, 6, 7, 8, 9, 13, 14, 15, 16, 17, 18]
C1C[N+]2=CC3=CC=CC=C3O[Ni]24OC5=CC=CC=C5C=[N+]14	c1ccc2C=[N+]3CC[N+]4=Cc5ccccc5O[Ni]34Oc2c1	12	[4, 5, 6, 7, 8, 9, 13, 14, 15, 16, 17, 18]
C1C[N+]2=CC3=CC=CC=C3O[Zn]24OC5=CC=CC=C5C=[N+]14	c1ccc2C=[N+]3CC[N+]4=Cc5ccccc5O[Zn]34Oc2c1	12	[4, 5, 6, 7, 8, 9, 13, 14, 15, 16, 17, 18]
CCCCCCCCCCCCCCCCOC(=O)CC(=O)OCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCOC(=O)CC(=O)OCCCCCCCCCCCCCCCC	0	[]
ClC1=CC=C(C=C1)C=CC2=CC=CC=C2	Clc1ccc(C=Cc2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
C[CH](CC(CCC(O)=O)(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C	CN(C)C(C)CC(CCC(=O)O)(c1ccccc1)c1ccccc1	12	[10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
CC[CH](O)C(C[CH](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	CCC(O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1	12	[13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24]
CCC(=O)C(C[CH](C)[N+](C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	CCC(=O)C(CC(C)[N+](C)(C)C)(c1ccccc1)c1ccccc1	12	[13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24]
C[CH](CC(C1=CC=CC=C1)C2=CC=CC=C2)[N+](C)(C)C	CC(CC(c1ccccc1)c1ccccc1)[N+](C)(C)C	12	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
#CN(C)CCC1(CCN(C)C)C(=O)CCC2=C1C=CC=C2.OCl(=O)(=O)=O	CN(C)CCC1(CCN(C)C)C(=O)CCc2ccccc12.OCl(=O)(=O)=O	6	[15, 16, 17, 18, 19, 20]
C1CC[CH]2NCCC[CH]2C1	C1CCC2NCCCC2C1	0	[]
OC1=CC=C(C=C1C=O)[N+]([O-])=O	[O-][N+](=O)c1ccc(O)c(C=O)c1	6	[1, 2, 3, 4, 5, 6]
OC(=O)C1=C(O)C=C(C=C1)[N+]([O-])=O	[O-][N+](=O)c1ccc(C(=O)O)c(O)c1	6	[3, 4, 6, 7, 8, 9]
OC(=O)C1=C(OCC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O	[O-][N+](=O)c1ccc(C(=O)O)c(OCc2ccccc2)c1	12	[3, 4, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
N#CC(C1=CC=CC=C1)C2=CC=CC=C2	N#CC(c1ccccc1)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CN(C)C1=C(N)C=C(C=C1)C(=O)C2=CC(=C(C=C2)N(C)C)N	CN(C)c1ccc(C(=O)c2ccc(N(C)C)c(N)c2)cc1N	12	[3, 4, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
NC1=C(C=C(Br)C=C1Br)C(O)=O	Nc1c(Br)cc(Br)cc1C(=O)O	6	[1, 2, 3, 4, 6, 7]
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCS	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCS	0	[]
CCCC(O)(CCC)CC(C)(C)C	CCCC(O)(CCC)CC(C)(C)C	0	[]
CCCCCCCCCCCC(N)=O	CCCCCCCCCCCC(=O)N	0	[]
CC(C)(C)C#N	CC(C)(C)C#N	0	[]
CC(C)(C)COC(=O)C(C)(C)C	CC(C)(C)COC(=O)C(C)(C)C	0	[]
CC(C)C(=O)C(C)(C)C	CC(C)C(=O)C(C)(C)C	0	[]
CC(C)(C)COC(=O)C(C)(C)CC(C)(C)C	CC(C)(C)COC(=O)C(C)(C)CC(C)(C)C	0	[]
CCC(CC)C(=O)OCC(C)(C)C	CCC(CC)C(=O)OCC(C)(C)C	0	[]
CC(C)(C)COC(=O)C1=CC=CC=C1	CC(C)(C)COC(=O)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
CCC(=O)CC(C)(C)C	CCC(=O)CC(C)(C)C	0	[]
CCCCCC(C)(O)CCCCC	CCCCCC(C)(O)CCCCC	0	[]
CCCCCC(C)(C)O	CCCCCC(C)(C)O	0	[]
CCC(C)(C)C(=O)C(C)(C)C	CCC(C)(C)C(=O)C(C)(C)C	0	[]
CCC(O)(CC)C(C)C	CCC(O)(CC)C(C)C	0	[]
CCCCCC(O)(CCCC)CCCC	CCCCCC(O)(CCCC)CCCC	0	[]
CCCCC(O)(C(C)C)C(C)C	CCCCC(O)(C(C)C)C(C)C	0	[]
CCCCC[C](C)(O)CC	CCCCCC(C)(O)CC	0	[]
CC(C)(C)CC(C)(C)O	CC(C)(C)CC(C)(C)O	0	[]
CCCCC(O)(CCCC)CC(C)(C)C	CCCCC(O)(CCCC)CC(C)(C)C	0	[]
CCCOC(=O)C(CC(C)(C)C)CC(C)(C)C	CCCOC(=O)C(CC(C)(C)C)CC(C)(C)C	0	[]
CCCCCCCCCCCCCCCC[CH](O)C(O)=O	CCCCCCCCCCCCCCCCC(O)C(=O)O	0	[]
CCC[C](C)(O)C(C)(C)C	CCCC(C)(O)C(C)(C)C	0	[]
C[CH](CC(C)(C)C)C(Cl)=O	CC(CC(C)(C)C)C(=O)Cl	0	[]
CCCCCCCCCCCCCC#N	CCCCCCCCCCCCCC#N	0	[]
CC=C(C)C1=CC=CC=C1	CC=C(C)c1ccccc1	6	[4, 5, 6, 7, 8, 9]
C[CH](C(C)=O)C(C)(C)C	CC(=O)C(C)C(C)(C)C	0	[]
CC(C)(C)C(=O)C(C)(C)C(C)(C)C	CC(C)(C)C(=O)C(C(C)(C)C)(C)C	0	[]
CC(C)C(C)(C)C(C)=O	CC(C)C(C(=O)C)(C)C	0	[]
CCCC(CCC)(CCC)C#N	CCCC(CCC)(CCC)C#N	0	[]
CCCC(=O)CC(C)(C)C	CCCC(=O)CC(C)(C)C	0	[]
CCCCCC(O)(CC)CCCCC	CCCCCC(O)(CC)CCCCC	0	[]
CCCCC(O)(CC)CCCC	CCCCC(O)(CC)CCCC	0	[]
CCCCC(O)(CCC)CCCC	CCCCC(O)(CCC)CCCC	0	[]
CCCCCCCC(O)(CCCCCCC)CCCCCCC	CCCCCCCC(O)(CCCCCCC)CCCCCCC	0	[]
CCCCCC(O)(CCCC)CCCCC	CCCCCC(O)(CCCC)CCCCC	0	[]
CCCC[C](C)(O)CC(C)(C)C	CCCCC(C)(O)CC(C)(C)C	0	[]
CC(C)(CCl)C1=CC=CC=C1	CC(C)(CCl)c1ccccc1	6	[5, 6, 7, 8, 9, 10]
CCCCCCCCCCCCCCCC[CH](Br)C(=O)OCC	CCCCCCCCCCCCCCCCC(Br)C(=O)OCC	0	[]
CC(C)(CCl)C1=CC=C(C=C1)C(C)(C)CCl	ClCC(C)(C)c1ccc(C(C)(C)CCl)cc1	6	[5, 6, 7, 8, 9, 10]
C[CH](CC(C)(C)C)C(O)=O	CC(CC(C)(C)C)C(=O)O	0	[]
CCCCCCC(O)(CCCCCC)CCCCCC	CCCCCCC(O)(CCCCCC)CCCCCC	0	[]
CCC(=O)C(CC(C)(C)C)CC(C)(C)C	CCC(=O)C(CC(C)(C)C)CC(C)(C)C	0	[]
ClCC1=CC=CO1	ClCc1occc1	5	[2, 3, 4, 5, 6]
CCC(O)(CC)CC(C)(C)C	CCC(O)(CC)CC(C)(C)C	0	[]
CCCCCCCCCCCCCCCC=CC(O)=O	CCCCCCCCCCCCCCCC=CC(=O)O	0	[]
CC(C)(C)COC=O	CC(C)(C)COC=O	0	[]
CCCCCC(=O)C(C)(C)C	CCCCCC(=O)C(C)(C)C	0	[]
CCCCC[C](C)(O)CC(C)(C)C	CCCCCC(C)(O)CC(C)(C)C	0	[]
CC(=O)C(C)(C)C	CC(=O)C(C)(C)C	0	[]
C[CH](CC(C)(C)C)C(=O)OCC(C)(C)C	CC(CC(C)(C)C)C(=O)OCC(C)(C)C	0	[]
CC(C)CC(=O)OCC(C)(C)C	CC(C)CC(=O)OCC(C)(C)C	0	[]
CCC(CC)(CC)C(O)=O	CCC(CC)(CC)C(=O)O	0	[]
C[CH](O)C(C)(C)C	CC(O)C(C)(C)C	0	[]
CC(C)CC(=O)C(C)C	CC(C)CC(=O)C(C)C	0	[]
CC(C)[C](C)(O)CC(C)(C)C	CC(C)C(C)(O)CC(C)(C)C	0	[]
OC1=NN=C(O)C2=C(C=CC=C12)[N+]([O-])=O	[O-][N+](=O)c1cccc2c(O)nnc(O)c12	10	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
CCCCC(O)(CCCC)CCCC	CCCCC(O)(CCCC)CCCC	0	[]
CC(=O)CC(C)(C)C	CC(=O)CC(C)(C)C	0	[]
CC(=O)OCC(C)(C)C	CC(=O)OCC(C)(C)C	0	[]
CCC(=O)OCC(C)(C)C	CCC(=O)OCC(C)(C)C	0	[]
CC(C)(C)C(=O)C(C)(C)CCl	CC(C)(C)C(=O)C(C)(C)CCl	0	[]
CCCCCC(O)(CCC)CCC	CCCCCC(O)(CCC)CCC	0	[]
CCOC(=O)CC(C)(C)C	CCOC(=O)CC(C)(C)C	0	[]
CCCCCCC(=O)C(O)=O	CCCCCCC(=O)C(=O)O	0	[]
CCCCC(O)(CCCC)C(C)(C)C	CCCCC(O)(CCCC)C(C)(C)C	0	[]
CC(C)C(C)(C)C(=O)C(C)(C)C(C)(C)C	CC(C)C(C)(C)C(=O)C(C(C)(C)C)(C)C	0	[]
CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC	0	[]
CC(C)CCC(O)(C(C)C)C(C)C	CC(C)CCC(O)(C(C)C)C(C)C	0	[]
CC(C)(C)C[C](C)(C(O)=O)C(C)(C)C	CC(C)(C)CC(C(=O)O)(C(C)(C)C)C	0	[]
CC(C)(CO)C1=CC=CC=C1	CC(C)(CO)c1ccccc1	6	[5, 6, 7, 8, 9, 10]
CC(C)(O)CC(C)(C)C1=CC=CC=C1	CC(C)(O)CC(C)(C)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
CC(C)(C)CC(=O)CC(C)(C)C	CC(C)(C)CC(=O)CC(C)(C)C	0	[]
CCOC(=O)C1=CC=CC=N1	CCOC(=O)c1ncccc1	6	[5, 6, 7, 8, 9, 10]
CCCCOC(=O)C1=CC=CC=N1	CCCCOC(=O)c1ncccc1	6	[7, 8, 9, 10, 11, 12]
CCCCCCOC(=O)C1=CC=CC=N1	CCCCCCOC(=O)c1ncccc1	6	[9, 10, 11, 12, 13, 14]
CCCCCCCCOC(=O)C1=CC=CC=N1	CCCCCCCCOC(=O)c1ncccc1	6	[11, 12, 13, 14, 15, 16]
CCCCCCCCCCOC(=O)C1=CC=CC=N1	CCCCCCCCCCOC(=O)c1ncccc1	6	[13, 14, 15, 16, 17, 18]
CCC1=CC=CC=N1	CCc1ncccc1	6	[2, 3, 4, 5, 6, 7]
CCC1=CC=NC=C1	CCc1ccncc1	6	[2, 3, 4, 5, 6, 7]
CCCC1=CC=CC=N1	CCCc1ncccc1	6	[3, 4, 5, 6, 7, 8]
CCCC1=CC=NC=C1	CCCc1ccncc1	6	[3, 4, 5, 6, 7, 8]
CCCC1=NC(=CC=C1)C	CCCc1nc(C)ccc1	6	[3, 4, 5, 6, 7, 8]
CCCCC1=CC=CC=N1	CCCCc1ncccc1	6	[4, 5, 6, 7, 8, 9]
CCCCC1=CC=NC=C1	CCCCc1ccncc1	6	[4, 5, 6, 7, 8, 9]
CCCCC1=CC=CC(=N1)C	CCCCc1nc(C)ccc1	6	[4, 5, 6, 7, 8, 9]
CCCCCC1=NC(=CC=C1)C	CCCCCc1nc(C)ccc1	6	[5, 6, 7, 8, 9, 10]
CCCCCCC1=CC=CC(=N1)C	CCCCCCc1nc(C)ccc1	6	[6, 7, 8, 9, 10, 11]
CCCCCC(CCCCC)C1=CC=CC=N1	CCCCCC(CCCCC)c1ncccc1	6	[11, 12, 13, 14, 15, 16]
CC[C](C)(O)C#C	CCC(C)(O)C#C	0	[]
OCC=CCO	OCC=CCO	0	[]
CC(C)(O)C#N	CC(C)(O)C#N	0	[]
CC(C)C[C](C)(O)C#C	CC(C)CC(C)(O)C#C	0	[]
CC(=O)OC[CH]1O[CH](SC2=C(Cl)C=CC(=C2)Cl)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O	CC(=O)OCC1OC(Sc2cc(Cl)ccc2Cl)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C	6	[11, 12, 14, 15, 16, 17]
NC1=C2C=CC=CC2=C(SC#N)C=C1SC#N	Nc1c(SC#N)cc(SC#N)c2ccccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 12, 13]
CCN(CC)C1=CC=C(SSC2=CC=C(C=C2)N(CC)CC)C=C1	CCN(CC)c1ccc(SSc2ccc(N(CC)CC)cc2)cc1	12	[5, 6, 7, 8, 11, 12, 13, 14, 15, 16, 22, 23]
ClC1=CC(=C(Cl)C=C1)SSC2=C(Cl)C=CC(=C2)Cl	Clc1ccc(Cl)c(SSc2cc(Cl)ccc2Cl)c1	12	[1, 2, 3, 4, 6, 7, 10, 11, 13, 14, 15, 16]
CC(=O)OC[CH]1O[CH](SC2=C3C=CC=CC3=CC=C2)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O	CC(=O)OCC1OC(Sc2c3c(cccc3)ccc2)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C	10	[11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
CC(=O)NC1=C(S[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O)C=CC(=C1)Cl	CC(=O)Nc1cc(Cl)ccc1SC1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C	6	[4, 5, 35, 36, 37, 38]
NC1=C(SSC2=C(N)C=C(Cl)C=C2)C=CC(=C1)Cl	Nc1cc(Cl)ccc1SSc1ccc(Cl)cc1N	12	[1, 2, 5, 6, 8, 9, 11, 12, 13, 14, 15, 16]
CC(=O)C1=CC=C(SSC2=CC=C(C=C2)C(C)=O)C=C1	CC(=O)c1ccc(SSc2ccc(C(=O)C)cc2)cc1	12	[3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 18, 19]
CCCN(CCC)C1=CC=C(SC#N)C=C1	CCCN(CCC)c1ccc(SC#N)cc1	6	[7, 8, 9, 10, 14, 15]
CCN(CC)C1=CC=C(SC#N)C=C1	CCN(CC)c1ccc(SC#N)cc1	6	[5, 6, 7, 8, 12, 13]
CN(C)C1=CC=C(SSC2=CC=C(C=C2)N(C)C)C=C1	CN(C)c1ccc(SSc2ccc(N(C)C)cc2)cc1	12	[3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 18, 19]
CN(CC1=CC=CC=C1)C2=CC=C(SC#N)C=C2	CN(Cc1ccccc1)c1ccc(SC#N)cc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 16, 17]
CCCCN(CCCC)C1=CC=C(SC#N)C=C1	CCCCN(CCCC)c1ccc(SC#N)cc1	6	[9, 10, 11, 12, 16, 17]
BrC1=CC=C(SSC2=CC=C(Br)C=C2)C=C1	Brc1ccc(SSc2ccc(Br)cc2)cc1	12	[1, 2, 3, 4, 7, 8, 9, 10, 12, 13, 14, 15]
CCN(CC1=CC=CC=C1)C2=CC=C(SC#N)C=C2	CCN(Cc1ccccc1)c1ccc(SC#N)cc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 17, 18]
CC1=CC=C(SSC2=CC=C(C)C=C2)C=C1	Cc1ccc(SSc2ccc(C)cc2)cc1	12	[1, 2, 3, 4, 7, 8, 9, 10, 12, 13, 14, 15]
COC1=CC=C(SSC2=CC=C(OC)C=C2)C=C1	COc1ccc(SSc2ccc(OC)cc2)cc1	12	[2, 3, 4, 5, 8, 9, 10, 11, 14, 15, 16, 17]
CCOC1=CC=C(N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C=C1	OCC1OC(Nc2ccc(OCC)cc2)C(O)C(O)C1O	6	[3, 4, 5, 6, 24, 25]
OC[CH]1O[CH](SC2=C(Cl)C=CC(=C2)Cl)[CH](O)[CH](O)[CH]1O	OCC1OC(Sc2cc(Cl)ccc2Cl)C(O)C(O)C1O	6	[8, 9, 11, 12, 13, 14]
CC(C)CC(CC(C)C)=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O	CC(C)CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC(C)C	6	[11, 12, 13, 14, 15, 16]
[O-][N+](=O)C1=C(NN=CC2=CC=CC=C2)C=CC=C1	[O-][N+](=O)c1c(NN=Cc2ccccc2)cccc1	12	[3, 4, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
CC(NC(C)=O)NC(C)=O	CC(NC(=O)C)NC(=O)C	0	[]
CCN(CC)CCCN(CC(O)=O)CC(O)=O	CCN(CC)CCCN(CC(=O)O)CC(=O)O	0	[]
CC(=O)NCNC(C)=O	CC(=O)NCNC(=O)C	0	[]
OC(=O)CN(CC(O)=O)CC1=CC=CC=C1	OC(=O)CN(CC(=O)O)Cc1ccccc1	6	[10, 11, 12, 13, 14, 15]
CC(C)N(CC(O)=O)CC(O)=O	CC(C)N(CC(=O)O)CC(=O)O	0	[]
C1=CC=C(C=C1)C=NC(N=CC2=CC=CC=C2)C3=CC=CC=C3	c1ccc(C=NC(N=Cc2ccccc2)c2ccccc2)cc1	18	[0, 1, 2, 3, 4, 5, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
CC(C)(C)C[C]1(C)NC(=O)NC1=O	CC(C)(C)CC1(C)NC(=O)NC1=O	0	[]
CCOC(=O)C(C(C)C)C(=O)OCC	CCOC(=O)C(C(C)C)C(=O)OCC	0	[]
OC1=C(C=CC2=CC=CN=C12)[CH](NC3=CC=CC=C3)C4=CC=CC=C4	Oc1c(C(Nc2ccccc2)c2ccccc2)ccc2c1nccc2	22	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
OCC1=CC(=O)C(=C(O1)[CH](NC2=CC=CC=C2)C3=CC=CC=C3)O	OCc1oc(C(Nc2ccccc2)c2ccccc2)c(O)c(=O)c1	18	[2, 3, 4, 6, 7, 8, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
OC1=C(C=CC2=CC=CN=C12)[CH](NC3=CC=C(C=C3)[N+]([O-])=O)C4=CC=CC=C4	[O-][N+](=O)c1ccc(NC(c2ccccc2)c2c(O)c3ncccc3cc2)cc1	22	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19, 23, 24, 25, 26, 27, 28]
OC(=O)C1=CC=C(N[CH](C2=CC=CC=C2)C3=C(O)C4=NC=CC=C4C=C3)C=C1	OC(=O)c1ccc(NC(c2ccccc2)c2c(O)c3ncccc3cc2)cc1	22	[3, 4, 5, 6, 10, 11, 12, 13, 14, 15, 16, 17, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28]
OC(=O)C1=C(N[CH](C2=CC=CC=C2)C3=C(O)C4=NC=CC=C4C=C3)C=CC=C1	OC(=O)c1c(NC(c2ccccc2)c2c(O)c3ncccc3cc2)cccc1	22	[3, 4, 8, 9, 10, 11, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28]
OC1=C(C=CC2=CC=CN=C12)[CH](NC3=CC=CC=C3)C4=CC=C(C=C4)[N+]([O-])=O	[O-][N+](=O)c1ccc(C(Nc2ccccc2)c2c(O)c3ncccc3cc2)cc1	22	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
CC1=CC=NC(=C1)N[CH](C2=CC=CC=C2)C3=C(O)C4=NC=CC=C4C=C3	Cc1ccnc(NC(c2ccccc2)c2c(O)c3c(cccn3)cc2)c1	22	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15, 16, 17, 19, 20, 21, 22, 23, 24, 25, 26]
CCOC(=O)C1=C(N[CH](C2=CC=CC=C2)C3=C(O)C4=NC=CC=C4C=C3)C=CC=C1	CCOC(=O)c1c(NC(c2ccccc2)c2c(O)c3ncccc3cc2)cccc1	22	[5, 6, 10, 11, 12, 13, 14, 15, 16, 17, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30]
COC1=C(N[CH](C2=CC=CC=C2)C3=C(O)C(=O)C=C(CO)O3)C=CC=C1	COc1ccccc1NC(c1ccccc1)c1oc(CO)cc(=O)c1O	18	[2, 3, 7, 8, 9, 10, 11, 12, 13, 14, 16, 18, 19, 22, 23, 24, 25, 26]
OCC1=CC(=O)C(=C(O1)[CH](NC2=CC(=CC=C2)Cl)C3=CC=CC=C3)O	OCc1oc(C(Nc2cccc(Cl)c2)c2ccccc2)c(O)c(=O)c1	18	[2, 3, 4, 6, 7, 8, 12, 13, 14, 15, 16, 17, 19, 20, 21, 22, 23, 24]
CCCCCCC(C)=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O	CCCCCCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C	6	[10, 11, 12, 13, 14, 15]
CC[C](C)(N)C(O)=O	CCC(C)(N)C(=O)O	0	[]
CC[C]1(C)NC(=O)NC1=O	CCC1(C)NC(=O)NC1=O	0	[]
CCCCCC[C]1(C)NC(=O)NC1=O	CCCCCCC1(C)NC(=O)NC1=O	0	[]
CC1=CC(=CC=C1O)[N+]([O-])=O	Cc1cc([N+](=O)[O-])ccc1O	6	[1, 2, 3, 4, 5, 6]
CCC[C]1(NC(=O)NC1=O)C2=CC=CC=C2	CCCC1(c2ccccc2)NC(=O)NC1=O	6	[10, 11, 12, 13, 14, 15]
O=C1NC(=O)C2(CCCC2)N1	O=C1NC(=O)C2(CCCC2)N1	0	[]
CC[C](C)(O)C#C[C](C)(O)CC	CCC(C)(O)C#CC(C)(O)CC	0	[]
NC1(CCCC1)C(O)=O	NC1(C(=O)O)CCCC1	0	[]
CC(C)(Br)C(=O)C(Br)Br	BrC(Br)C(=O)C(C)(C)Br	0	[]
CCOC(=O)NC(NC(=O)OCC)C=CC1=CC=CC=C1	CCOC(=O)NC(NC(=O)OCC)C=Cc1ccccc1	6	[15, 16, 17, 18, 19, 20]
CC(C)CCO	CC(C)CCO	0	[]
OC[CH]1OC(=O)[CH](O)[CH]1O	OCC1OC(=O)C(O)C1O	0	[]
C[CH](NC(=O)N[CH](C)C(N)=O)C#N	CC(NC(=O)NC(C)C(=O)N)C#N	0	[]
CC(C)(NC(=O)NC(C)(C)C(N)=O)C#N	CC(C)(NC(=O)NC(C)(C)C(=O)N)C#N	0	[]
CCOC(=O)NC(CC)NC(=O)OCC	CCOC(=O)NC(CC)NC(=O)OCC	0	[]
CCOC(=O)NC(C)NC(=O)OCC	CCOC(=O)NC(C)NC(=O)OCC	0	[]
CCOC(=O)NC(NC(=O)OCC)[CH](Cl)CC	CCOC(=O)NC(NC(=O)OCC)C(Cl)CC	0	[]
CCOC(=O)NC(CCl)NC(=O)OCC	CCOC(=O)NC(CCl)NC(=O)OCC	0	[]
CCOC(=O)NC(NC(=O)OCC)C(Cl)Cl	CCOC(=O)NC(C(Cl)Cl)NC(=O)OCC	0	[]
OC1=CC(=C(C=C1)C2=C(N=C3C=CC=CC3=N2)C4=C(O)C=C(O)C=C4)O	Oc1ccc(c2nc3ccccc3nc2c2ccc(O)cc2O)c(O)c1	22	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 21, 23, 24]
CN(C)CCN(CC(O)=O)CC(O)=O	CN(C)CCN(CC(=O)O)CC(=O)O	0	[]
CCN(CC)CCN(CC(O)=O)CC(O)=O	CCN(CC)CCN(CC(=O)O)CC(=O)O	0	[]
CCN(CC(O)=O)CC(O)=O	CCN(CC(=O)O)CC(=O)O	0	[]
CC(=O)NC1=CC(=C(C=C1)S(O)(=O)=O)OC(C)=O.C2=CC=NC=C2	CC(=O)Nc1ccc(S(=O)(=O)O)c(OC(=O)C)c1.n1ccccc1	12	[4, 5, 6, 7, 8, 9, 18, 19, 20, 21, 22, 23]
CC(C)(CCN(CC(O)=O)CC(O)=O)[N+]([O-])=O	CC(C)(CCN(CC(=O)O)CC(=O)O)[N+](=O)[O-]	0	[]
CC(C)(CCN)[N+]([O-])=O	CC(C)(CCN)[N+](=O)[O-]	0	[]
CC(C)(CC(O)=O)C1=CC=CC=C1	CC(C)(CC(=O)O)c1ccccc1	6	[7, 8, 9, 10, 11, 12]
CCC(C)(C)N	CCC(C)(C)N	0	[]
O[Hg]C1=CC=C(C=C1)C(O)=O	O[Hg]c1ccc(C(=O)O)cc1	6	[2, 3, 4, 5, 6, 7]
OC1=C(SC2=C(O)C=CC(=C2)Br)C=C(Br)C=C1	Oc1ccc(Br)cc1Sc1cc(Br)ccc1O	12	[1, 2, 4, 5, 7, 8, 9, 10, 12, 13, 15, 16]
OC1=C(C=C(Br)C=C1)S(=O)(=O)C2=C(O)C=CC(=C2)Br	Oc1ccc(Br)cc1S(=O)(=O)c1cc(Br)ccc1O	12	[1, 2, 3, 4, 6, 7, 11, 12, 14, 15, 16, 17]
CCC(CC)=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O	CCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC	6	[7, 8, 9, 10, 11, 12]
CC(C)(C)NC(=O)NC(C)(C)C	CC(C)(C)NC(=O)NC(C)(C)C	0	[]
OC1=CC(=C(C=C1)C(=O)C(=O)C2=C(O)C=C(O)C=C2)O	Oc1ccc(C(=O)C(=O)c2ccc(O)cc2O)c(O)c1	12	[1, 2, 3, 4, 5, 6, 11, 12, 14, 15, 17, 18]
CC(C)(C)[CH](O)C(=O)C(C)(C)C	CC(C)(C)C(=O)C(O)C(C)(C)C	0	[]
CCC(CC)C(O)(C(CC)CC)C(O)=O	CCC(CC)C(O)(C(CC)CC)C(=O)O	0	[]
NC1=CC(=C(C=C1)S(O)(=O)=O)O	Nc1ccc(S(=O)(=O)O)c(O)c1	6	[1, 2, 3, 4, 5, 6]
OC(=O)C(=O)C1=C(O)C=C(O)C=C1	OC(=O)C(=O)c1c(O)cc(O)cc1	6	[5, 6, 8, 9, 11, 12]
O=C1NC(=C[CH]([CH]1C#N)C2=CC=CC=C2)C3=CC=CC=C3	O=C1NC(c2ccccc2)=CC(c2ccccc2)C1C#N	12	[11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
CC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C	CC(=O)Oc1ccc2c(C)cc(=O)oc2c1	10	[4, 5, 6, 7, 8, 9, 10, 11, 12, 14]
[O-][N+](=O)C1=CC(=C(C=C1)C(=O)C(=O)C2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O	[O-][N+](=O)c1ccc(C(=O)C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	12	[3, 4, 5, 6, 7, 8, 13, 14, 15, 16, 17, 18]
CCN(C(=S)NC1=CC=CC=C1)C2=C(C)C=CC=C2	CCN(C(=S)Nc1ccccc1)c1c(C)cccc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 15, 16, 17, 18]
OC(=O)C1=C(O)C(=CC(=C1)Br)Br	OC(=O)c1cc(Br)cc(Br)c1O	6	[3, 4, 6, 7, 8, 9]
COC1=CC2=C(NCCCCCN3CCCCC3)C4=CC=C(Cl)C=C4N=C2C=C1	COc1ccc2nc3cc(Cl)ccc3c(NCCCCCN3CCCCC3)c2c1	14	[2, 3, 4, 5, 18, 19, 20, 21, 23, 24, 25, 26, 27, 28]
CC(C)[C](C)(O)C#N	CC(C)C(C)(O)C#N	0	[]
CNC(C)C	CNC(C)C	0	[]
O=CN1CCCCC1	O=CN1CCCCC1	0	[]
CN(C)CCCN	CN(C)CCCN	0	[]
CC[CH](N)CO	CCC(N)CO	0	[]
CCOC(C)(C)C	CCOC(C)(C)C	0	[]
CC(C)CC(C)=NO	CC(C)CC(=NO)C	0	[]
CC(C)OC(=O)CC#N	CC(C)OC(=O)CC#N	0	[]
CC(C)(C)OC(=O)CC#N	CC(C)(C)OC(=O)CC#N	0	[]
ClCCOC1=CC=CC=C1	ClCCOc1ccccc1	6	[4, 5, 6, 7, 8, 9]
CCOC(=O)C(C#N)=C(C)C	CCOC(=O)C(=C(C)C)C#N	0	[]
CC(C)CCCC(O)=O	CC(C)CCCC(=O)O	0	[]
CCCCCC#N	CCCCCC#N	0	[]
CCC(=O)CC(C)(C)C	CCC(=O)CC(C)(C)C	0	[]
CCCC[CH](CC)COCCCN	CCCCC(CC)COCCCN	0	[]
CC(C)(C)CC#N	CC(C)(C)CC#N	0	[]
CC(C)CC1=C(C)C=C(C)C=C1C	Cc1cc(C)c(CC(C)C)c(C)c1	6	[4, 5, 7, 8, 10, 11]
NCCCN1CCOCC1	NCCCN1CCOCC1	0	[]
IC1=CC=CS1	Ic1sccc1	5	[1, 2, 3, 4, 5]
C[CH](CCCC#N)[N+]([O-])=O	CC([N+](=O)[O-])CCCC#N	0	[]
CCOC(=O)C(=CC)C(=O)OCC	CCOC(=O)C(=CC)C(=O)OCC	0	[]
CCC(=O)C(=O)C1=CC=CC=C1	CCC(=O)C(=O)c1ccccc1	6	[6, 7, 8, 9, 10, 11]
CCOC(=O)C=C(C)N	CCOC(=O)C=C(C)N	0	[]
CC(C)CC(=O)C1=C(C)C=C(C)C=C1C	CC(C)CC(=O)c1c(C)cc(C)cc1C	6	[6, 7, 9, 10, 12, 13]
CCOC(=S)SCCSC	CCOC(=S)SCCSC	0	[]
CC(C)CCCN	CC(C)CCCN	0	[]
CC(C)NCCO	CC(C)NCCO	0	[]
CCCCC[CH](C)N	CCCCCC(C)N	0	[]
CCOC(OCC)C=O	CCOC(OCC)C=O	0	[]
CC(=O)CCCOC(C)=O	CC(=O)CCCOC(=O)C	0	[]
CC1(C)CCOC1=O	CC1(C)CCOC1=O	0	[]
C[CH](N)CCCO	CC(N)CCCO	0	[]
OCCC1=CC=NC=C1	OCCc1ccncc1	6	[3, 4, 5, 6, 7, 8]
CCCN(CC)CC	CCCN(CC)CC	0	[]
CCCCNCCO	CCCCNCCO	0	[]
C[CH](CCCC(C)=C)[CH](O)C=O	CC(=C)CCCC(C)C(O)C=O	0	[]
CC(C)[CH]1CCC(=CC1=O)C	CC(C)C1CCC(C)=CC1=O	0	[]
CCOC(=O)[CH](CC)C#N	CCOC(=O)C(CC)C#N	0	[]
CCOC(=O)[CH](C)C(C)=O	CCOC(=O)C(C)C(=O)C	0	[]
CCOC(=O)[CH](C)CC	CCOC(=O)C(C)CC	0	[]
CCOC[C](C)(CO)C[CH](C)CO	CCOCC(C)(CO)CC(C)CO	0	[]
CCCCCC(C)=NO	CCCCCC(=NO)C	0	[]
CC[CH](C)C[CH](C)N	CCC(C)CC(N)C	0	[]
OCCCCCCl	OCCCCCCl	0	[]
O=C1C[CH](CO1)C2=CC=CC=C2	O=C1CC(c2ccccc2)CO1	6	[7, 8, 9, 10, 11, 12]
CCC(CC)C=NO	CCC(CC)C=NO	0	[]
BrC1CCCC1	BrC1CCCC1	0	[]
CCCCSCC=C	CCCCSCC=C	0	[]
OC(=O)C1CC1	OC(=O)C1CC1	0	[]
CCCOS(O)(=O)=O	CCCOS(=O)(=O)O	0	[]
CCCCCOS(O)(=O)=O	CCCCCOS(=O)(=O)O	0	[]
O[CH]1CC(O)(C[CH](O)C1O)C(O)=O	OC1C(O)CC(C(=O)O)(O)CC1O	0	[]
NC1=C(C=C(Cl)C=C1Cl)C(O)=O	Nc1c(Cl)cc(Cl)cc1C(=O)O	6	[1, 2, 3, 4, 6, 7]
NC1=CC(=CC(=C1)Cl)[N+]([O-])=O	Nc1cc(Cl)cc([N+](=O)[O-])c1	6	[1, 2, 3, 4, 5, 6]
CCCCCOC(S)=S	CCCCCOC(=S)S	0	[]
CC1=CC(=C(C(=C1)C)C(O)=O)C	Cc1cc(C)c(C(=O)O)c(C)c1	6	[1, 2, 3, 4, 5, 6]
CCNCCCl	CCNCCCl	0	[]
O[CH](C#N)C(Br)(Br)Br	OC(C#N)C(Br)(Br)Br	0	[]
OC(=O)C1=C(C=C(C=C1)[N+]([O-])=O)S(O)(=O)=O	[O-][N+](=O)c1ccc(C(=O)O)c(S(=O)(=O)O)c1	6	[3, 4, 5, 6, 7, 8]
OC(=O)C1=C(C=CC=C1Cl)[N+]([O-])=O	[O-][N+](=O)c1cccc(Cl)c1C(=O)O	6	[3, 4, 5, 6, 7, 8]
NC(=O)C1=CC(=C(O)C(=C1)O)O	NC(=O)c1cc(O)c(O)c(O)c1	6	[3, 4, 5, 6, 8, 9]
O[As](=O)(O[As](O)(=O)C1=CC=CC=C1)C2=CC=CC=C2	O[As](=O)(O[As](=O)(O)c1ccccc1)c1ccccc1	12	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
C1C[S+]2CC[S+]1CC2	C1C[S+]2CC[S+]1CC2	0	[]
NC(=O)NCCO	NC(=O)NCCO	0	[]
NC1=CC(=C(C=C1Cl)S(O)(=O)=O)Cl	Nc1cc(Cl)c(S(=O)(=O)O)cc1Cl	6	[1, 2, 3, 4, 5, 6]
O[CH]1CCCC[CH]1N2C(=O)C3=C(C=CC=C3)C2=O	OC1CCCCC1N1C(=O)c2ccccc2C1=O	6	[12, 13, 14, 15, 16, 17]
CC1=CC=C(C=C1)S(=O)(=O)N(Cl)Cl	Cc1ccc(S(=O)(=O)N(Cl)Cl)cc1	6	[1, 2, 3, 4, 5, 6]
C[CH](Cl)C(Cl)(Cl)C(O)=O	CC(Cl)C(Cl)(Cl)C(=O)O	0	[]
C[CH](Cl)C(Cl)(Cl)C=O	CC(Cl)C(Cl)(Cl)C=O	0	[]
COC1=CC(=C(N)C=C1F)[N+]([O-])=O	COc1cc([N+](=O)[O-])c(N)cc1F	6	[2, 3, 4, 5, 7, 8]
CC1=C(CCCO1)C(O)=O	CC1=C(C(=O)O)CCCO1	0	[]
C[C]1(CS(O)(=O)=O)[CH]2CC[C]1(C)C(=O)[CH]2Br	CC12CCC(C(Br)C1=O)C2(C)CS(=O)(=O)O	0	[]
CCCCCCCCCCCC(=O)NN	CCCCCCCCCCCC(=O)NN	0	[]
CNC1=CC(=CC=C1)[N+]([O-])=O	CNc1cccc([N+](=O)[O-])c1	6	[2, 3, 4, 5, 6, 7]
COC(=O)[CH](CC(=O)C1=CC=CC=C1)C2=CC=CC=C2	COC(=O)C(CC(=O)c1ccccc1)c1ccccc1	12	[9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
COC1=C(C[CH](C)N)C=CC=C1	COc1ccccc1CC(C)N	6	[2, 3, 9, 10, 11, 12]
CCOC(=O)[CH]1CC(=O)[CH](CC1=O)C(=O)OCC	CCOC(=O)C1CC(=O)C(C(=O)OCC)CC1=O	0	[]
ClC1=CC=C(C=C1)C2=CC=C(Cl)C=C2	Clc1ccc(c2ccc(Cl)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 13]
CC(C)(O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2	CC(C)(O)C(O)(c1ccccc1)c1ccccc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
CC(=O)C1=C2C=CC=CC2=CC3=C1C=CC=C3	CC(=O)c1c2ccccc2cc2ccccc12	14	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
OC(=O)CN(CC(O)=O)CC1=CC=CC=C1	OC(=O)CN(CC(=O)O)Cc1ccccc1	6	[10, 11, 12, 13, 14, 15]
CC(C)(C)CC(N)=O	CC(C)(C)CC(=O)N	0	[]
OC1=C(C=CC=C1)C=NC2=CC=C(C=C2)N=CC3=C(O)C=CC=C3	Oc1ccccc1C=Nc1ccc(N=Cc2ccccc2O)cc1	18	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 17, 18, 20, 21, 22, 23]
C[CH](CCN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O	CC(CCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	0	[]
CCCCCCC(C)(C)NC(N)=O	CCCCCCC(C)(C)NC(=O)N	0	[]
CC(C)(OC1=CC=C(Cl)C=C1)C(O)=O	CC(C)(Oc1ccc(Cl)cc1)C(=O)O	6	[4, 5, 6, 7, 9, 10]
CC1=CC=C(C=C1)S(=O)(=O)NS(=O)(=O)C2=CC=C(C)C=C2	Cc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc(C)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 14, 15, 16, 17, 19, 20]
CC(=C)[CH]1CC[C]2(C)CC[C]3(C)[CH](CC[CH]4[C]5(C)CC[CH](OC(=O)C6=CC=CC=C6)C(C)(C)[CH]5CC[C]34C)[CH]12	CC(=C)C1CCC2(C)C1C1CCC3C4(C)CCC(OC(=O)c5ccccc5)C(C)(C)C4CCC3(C)C1(C)CC2	6	[28, 29, 30, 31, 32, 33]
O=C1N[CH](C2=CC=CC=C2)C(=N1)C3=CC=CC=C3	O=C1NC(c2ccccc2)C(c2ccccc2)=N1	12	[5, 6, 7, 8, 9, 10, 13, 14, 15, 16, 17, 18]
ClC1=CC=C(C=C1)C(=C(Cl)Cl)C2=CC=C(Cl)C=C2	Clc1ccc(C(=C(Cl)Cl)c2ccc(Cl)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 16, 17]
NC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3	NC(c1ccccc1)(c1ccccc1)c1ccccc1	18	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
O=C1O[C](C[CH]1C2=CC=CC=C2)(C3=CC=CC=C3)C4=C5C=CC=CC5=CC=C4	O=C1OC(c2ccccc2)(c2c3c(cccc3)ccc2)CC1c1ccccc1	22	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28]
CC(C)([N+]([O-])=O)C(C)(C)[N+]([O-])=O	[O-][N+](=O)C(C)(C)C(C)(C)[N+](=O)[O-]	0	[]
O=C(C1=CC=CC=C1)C(=NOCC2=CC=CC=C2)C3=CC=CC=C3	O=C(c1ccccc1)C(=NOCc1ccccc1)c1ccccc1	18	[2, 3, 4, 5, 6, 7, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
CCCC1=CC=[N+](C=C1)[Ni](SC#N)(SC#N)([N+]2=CC=C(CCC)C=C2)([N+]3=CC=C(CCC)C=C3)[N+]4=CC=C(CCC)C=C4	CCCc1cc[n+]([Ni](SC#N)(SC#N)([n+]2ccc(CCC)cc2)([n+]2ccc(CCC)cc2)[n+]2ccc(CCC)cc2)cc1	24	[3, 4, 5, 6, 7, 8, 16, 17, 18, 19, 23, 24, 25, 26, 27, 28, 32, 33, 34, 35, 36, 37, 41, 42]
O=C(CCCCC(=O)C1=CC=CC=C1)C2=CC=CC=C2	O=C(CCCCC(=O)c1ccccc1)c1ccccc1	12	[8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
CC(C)(CO)N(CC(O)=O)CC(O)=O	OCC(C)(C)N(CC(=O)O)CC(=O)O	0	[]
COC1=CC=C(Br)C(=C1)[N+]([O-])=O	COc1ccc(Br)c([N+](=O)[O-])c1	6	[2, 3, 4, 5, 7, 8]
NC1=C(C=CC=C1[N+]([O-])=O)C(O)=O	Nc1c(C(=O)O)cccc1[N+](=O)[O-]	6	[1, 2, 3, 4, 5, 6]
CCC(C)(C(O)=O)C(O)=O	CCC(C)(C(=O)O)C(=O)O	0	[]
CCC(CC)C(O)=O	CCC(CC)C(=O)O	0	[]
NC(=S)NC1=C(Cl)C=CC=C1	NC(=S)Nc1ccccc1Cl	6	[4, 5, 7, 8, 9, 10]
COC1=CC=C(C=C1)C(=O)C(C)=NO	COc1ccc(C(=O)C(=NO)C)cc1	6	[2, 3, 4, 5, 6, 7]
COC1=CC(=C(C=C1)[N+]([O-])=O)O	COc1ccc([N+](=O)[O-])c(O)c1	6	[2, 3, 4, 5, 6, 7]
CC(C)C(C(O)=O)C(O)=O	CC(C)C(C(=O)O)C(=O)O	0	[]
CCN(CC)CCN(CC(O)=O)CC(O)=O	CCN(CC)CCN(CC(=O)O)CC(=O)O	0	[]
CC(C)(C)[CH](Br)C(=O)NC1=CC=CC=C1	CC(C)(C)C(Br)C(=O)Nc1ccccc1	6	[10, 11, 12, 13, 14, 15]
NN=C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2	NN=C(c1ccccc1)C(=O)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
CC(C)C(C)(C)NC(N)=O	CC(C)C(C)(C)NC(=O)N	0	[]
NC1=C(CO)C=CC=C1	Nc1ccccc1CO	6	[1, 2, 5, 6, 7, 8]
CCC(C)(C)N(CC(O)=O)CC(O)=O	CCC(C)(C)N(CC(=O)O)CC(=O)O	0	[]
CCOC(=O)C(=O)[CH]1CCCCC1=O	CCOC(=O)C(=O)C1CCCCC1=O	0	[]
COC1=C(OC)C=C(NC(C)=O)C(=C1)Br	COc1cc(Br)c(NC(=O)C)cc1OC	6	[2, 3, 6, 7, 12, 13]
CCN(CC)C1=C(C=CC=C1)S(O)(=O)=O	CCN(CC)c1ccccc1S(=O)(=O)O	6	[5, 6, 7, 8, 9, 10]
NC(=O)CCCCCCCCC(N)=O	NC(=O)CCCCCCCCC(=O)N	0	[]
CC(=C)[CH]1CCC(=CC1)C=NO	CC(=C)C1CCC(C=NO)=CC1	0	[]
BrC1=CC=C(NC=O)C=C1	Brc1ccc(NC=O)cc1	6	[1, 2, 3, 4, 8, 9]
COC1=C(OC)C(=C(C=C1)C(C)=O)O	COc1ccc(C(=O)C)c(O)c1OC	6	[2, 3, 6, 7, 8, 9]
OC(=O)C1(O)CCCCC1	OC(=O)C1(O)CCCCC1	0	[]
CCOC(=O)CNS(=O)(=O)C1=CC=CC=C1	CCOC(=O)CNS(=O)(=O)c1ccccc1	6	[10, 11, 12, 13, 14, 15]
COC1=CC(=C2N=CC=CC2=C1Cl)N	COc1cc(N)c2ncccc2c1Cl	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
CCN(CC)[C](C)(O)CN	CCN(CC)C(C)(O)CN	0	[]
BrCC(=O)C1=CC=NC=C1	BrCC(=O)c1ccncc1	6	[4, 5, 6, 7, 8, 9]
CCCOC1=CC=C(C)C=C1	CCCOc1ccc(C)cc1	6	[4, 5, 6, 7, 9, 10]
CC=C(Cl)C(O)=O	CC=C(Cl)C(=O)O	0	[]
CN1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3	Cn1c2ccccc2c(=O)c2ccccc12	14	[1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
CCCCCCCCCCSC#N	CCCCCCCCCCSC#N	0	[]
CCCOC(=O)CSC#N	CCCOC(=O)CSC#N	0	[]
CCNC(=O)CCl	CCNC(=O)CCl	0	[]
CN(C)C(=O)CCl	CN(C)C(=O)CCl	0	[]
CCCCNC(=O)CCl	CCCCNC(=O)CCl	0	[]
N#CSCCOCCSC#N	N#CSCCOCCSC#N	0	[]
COCC1=CC=C(O1)[N+]([O-])=O	COCc1ccc([N+](=O)[O-])o1	5	[3, 4, 5, 6, 7]
CCN(CC)C(=O)[CH](C)Br	CCN(CC)C(=O)C(C)Br	0	[]
CCCN(CCC)C(=O)CCl	CCCN(C(=O)CCl)CCC	0	[]
CC(C)(N)CO[CH]1C[CH]2CC[C]1(C)C2(C)C	CC(C)(N)COC1CC2CCC1(C)C2(C)C	0	[]
O=C(CSC#N)OC1CCCCC1	O=C(OC1CCCCC1)CSC#N	0	[]
CCC(CC)COC(=O)CI	CCC(CC)COC(=O)CI	0	[]
CCOC(=O)CSC#N	CCOC(=O)CSC#N	0	[]
CC[Hg]Cl	CC[Hg]Cl	0	[]
OCC(I)CO	OCC(I)CO	0	[]
CCCOC(=O)CCl	CCCOC(=O)CCl	0	[]
CCCCCCCNC(=O)CI	CCCCCCCNC(=O)CI	0	[]
CCNC(=O)[CH](C)Br	CCNC(=O)C(C)Br	0	[]
#CCCCCCCCCC[Se]C#N	CCCCCCCCCC[Se]C#N	0	[]
CC(C)(C)OC(=O)CSC#N	CC(C)(C)OC(=O)CSC#N	0	[]
CC(C)CCNC(=O)CI	CC(C)CCNC(=O)CI	0	[]
CCCC[CH](CC)CNC(=O)CI	CCCCC(CC)CNC(=O)CI	0	[]
CCCCOC(=O)CCl	CCCCOC(=O)CCl	0	[]
O=CC1=C2C=CC=CC2=NC=C1	O=Cc1c2ccccc2ncc1	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
Cl[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3	Cl[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	18	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
NC(=N)NCCC[CH](N=CC1=CC=CC=C1)C(O)=O	NC(=N)NCCCC(N=Cc1ccccc1)C(=O)O	6	[11, 12, 13, 14, 15, 16]
OC[CH](O)[CH](O)[CH](O)[CH](O)C(=O)CO	OCC(=O)C(O)C(O)C(C(CO)O)O	0	[]
OC[CH](O)[CH](O)[CH](O)[CH](O)C(=O)CO	OCC(=O)C(O)C(O)C(C(CO)O)O	0	[]
CO[CH]1O[CH]([CH](O)CO)[CH](O)[CH](O)[CH]1O	COC1OC(C(CO)O)C(O)C(O)C1O	0	[]
C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O	CC1OC(O)C(O)C(O)C1O	0	[]
OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C=O	OCC(O)C(O)C(O)C(C(C(C=O)O)O)O	0	[]
CC(=O)OC[CH]1O[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O	CC(=O)OCC1C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC2C(COC(=O)C)OC(OC(=O)C)C(OC(=O)C)C2OC(=O)C)O1	0	[]
OC[CH](O)[CH](O)[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)C(=O)CO	OCC(=O)C(OC1OC(CO)C(O)C(O)C1O)C(C(O)CO)O	0	[]
CC1(C)OC[CH](O1)[CH]2O[CH]3OC(C)(C)O[CH]3[CH]2O	CC1(C)OCC(C2OC3OC(C)(C)OC3C2O)O1	0	[]
OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C=O	OCC(O)C(C(C(C(C=O)O)O)O)O	0	[]
CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O	COC1OC(CO)C(O)C(O)C1O	0	[]
CCCC[CH](CC)CC[CH](OC(=O)CSC#N)[CH](C)CC	CCCCC(CC)CCC(OC(=O)CSC#N)C(C)CC	0	[]
ClC1=CC2=NC3=C(CCCC3)C(=C2C=C1)Cl	Clc1cc2nc3CCCCc3c(Cl)c2cc1	10	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14]
CN(C)C(=N)NC1=NC(=C2C=C(Cl)C=CC2=N1)C.O[N+]([O-])=O	CN(C)C(=N)Nc1nc(C)c2cc(Cl)ccc2n1.[O-][N+](=O)O	10	[6, 7, 8, 9, 10, 11, 13, 14, 15, 16]
CCN(CC)C(=N)NC1=NC(=C2C=C(Cl)C=CC2=N1)C.O[N+]([O-])=O	CCN(CC)C(=N)Nc1nc(C)c2cc(Cl)ccc2n1.[O-][N+](=O)O	10	[8, 9, 10, 11, 12, 13, 15, 16, 17, 18]
CSCC[CH](O)C(O)=O	CSCCC(O)C(=O)O	0	[]
CC1=CC=CC2=C1OC3=C(C=CC=C3)C2=O	Cc1cccc2c(=O)c3c(oc12)cccc3	14	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
COC1=CC=C(C=C1)C=C2NC(=O)NC2=O	COc1ccc(C=C2NC(=O)NC2=O)cc1	6	[2, 3, 4, 5, 6, 7]
COC1=CC(=C(C=C1)N=C[CH]2CCCCC2=O)[N+]([O-])=O	COc1ccc(N=CC2CCCCC2=O)c([N+](=O)[O-])c1	6	[2, 3, 4, 5, 6, 7]
CC1=C2C=CC=CC2=NC3=C1C=CC=C3	Cc1c2ccccc2nc2ccccc12	14	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
ClC1=C2CCCCC2=NC3=C1C=CC=C3	Clc1c2CCCCc2nc2ccccc12	10	[1, 2, 7, 8, 9, 10, 11, 12, 13, 14]
COC1=CC2=C(NC3=C(C=CC=C3)C2=O)C=C1	COc1cc2c(=O)c3ccccc3[nH]c2cc1	14	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 15, 16]
C[CH](Cl)CCl	CC(Cl)CCl	0	[]
CCCCCOC(=O)[CH](C)SC#N	CCCCCOC(=O)C(C)SC#N	0	[]
Br[CH]1CCCC[CH]1Br	BrC1CCCCC1Br	0	[]
CC1=C(C)C(=C(Br)C(=C1)C)C	Cc1cc(C)c(Br)c(C)c1C	6	[1, 2, 4, 5, 7, 8]
CC1=C(CCl)C(=C(CCl)C(=C1)C)C	ClCc1c(C)cc(C)c(CCl)c1C	6	[1, 2, 5, 6, 9, 10]
COC1=C(OC(C)=O)C=CC(=C1)CC=C	COc1cc(CC=C)ccc1OC(=O)C	6	[2, 3, 8, 9, 10, 11]
CCOC(=O)C(=O)CC(C)=O	CCOC(=O)C(=O)CC(=O)C	0	[]
CC1=CC=CC(=C1)C=O	Cc1cccc(C=O)c1	6	[1, 2, 3, 4, 5, 6]
O1C2=CC=CC=C2C3=CC=CC=C13	o1c2ccccc2c2ccccc12	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
CCC(C)(C)C1CCC(O)CC1	CCC(C)(C)C1CCC(O)CC1	0	[]
CC1(O)CCCCC1	CC1(O)CCCCC1	0	[]
CCC[CH](C)CC(O)=O	CCCC(C)CC(=O)O	0	[]
CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO	CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO	0	[]
CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO	CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO	0	[]
CC[CH](O)[CH](C)CO	CCC(O)C(C)CO	0	[]
CCCCCCCCCCCCCCCCCC1=[O+][Cr](Cl)(Cl)O[Cr](Cl)(Cl)O1	CCCCCCCCCCCCCCCCCC1=[O+][Cr](Cl)(Cl)O[Cr](Cl)(Cl)O1	0	[]
N[Cu]1(N)OC(=O)C2=C(C=CC=C2)C(=O)O1	N[Cu]1(N)OC(=O)c2ccccc2C(=O)O1	6	[6, 7, 8, 9, 10, 11]
CCCCCC[CH](O)CC=CCCCCCCCC(=O)OC	CCCCCCC(O)CC=CCCCCCCCC(=O)OC	0	[]
O1C=CC2=CC=CC=C12	o1ccc2c1cccc2	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
C[CH](O)C(=O)OCC=C	CC(O)C(=O)OCC=C	0	[]
CCCOC(=O)CCOC	CCCOC(=O)CCOC	0	[]
COCCO	COCCO	0	[]
CC(C)OCCO	CC(C)OCCO	0	[]
OCC=CCO	OCC=CCO	0	[]
CC(C)(O)C1=CC=CC=C1	CC(C)(O)c1ccccc1	6	[4, 5, 6, 7, 8, 9]
OCCOCCOCCOCCO	OCCOCCOCCOCCO	0	[]
C[CH]1CC[CH]([CH](O)C1)C(C)=C	CC(=C)C1C(O)CC(C)CC1	0	[]
CC[CH](O)C1=CC=C(OC)C=C1	CCC(O)c1ccc(OC)cc1	6	[5, 6, 7, 8, 11, 12]
CCCCCC[CH](C)OC(=O)[CH](C)O	CCCCCCC(C)OC(=O)C(O)C	0	[]
COC1=CC=C(C=C1)C(C)(C)C	COc1ccc(C(C)(C)C)cc1	6	[2, 3, 4, 5, 6, 7]
OC1=CC=C(C=C1O)C2=CC=CC=C2	Oc1ccc(c2ccccc2)cc1O	12	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
CC(C)CC(=O)CC1=CC=CC=C1	CC(C)CC(=O)Cc1ccccc1	6	[7, 8, 9, 10, 11, 12]
CC[CH](C)C1=CC=C(OCCO)C=C1	CCC(C)c1ccc(OCCO)cc1	6	[5, 6, 7, 8, 13, 14]
CCCCOC(=O)CCCCC(=O)O[CH](C)C(=O)OCCCC	CCCCOC(=O)CCCCC(=O)OC(C)C(=O)OCCCC	0	[]
CCCC(=O)OCCC1=CC=CC=C1	CCCC(=O)OCCc1ccccc1	6	[8, 9, 10, 11, 12, 13]
CCOC(=O)C(=CC1=CC=CC=C1)C(=O)OCC	CCOC(=O)C(=Cc1ccccc1)C(=O)OCC	6	[7, 8, 9, 10, 11, 12]
COC(=O)CCCCCCCCC=C	COC(=O)CCCCCCCCC=C	0	[]
CC=C[CH](O)C1=CC=CC=C1	CC=CC(O)c1ccccc1	6	[6, 7, 8, 9, 10, 11]
CC(C)OC(=O)[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OC(C)C	CC(C)OC(=O)C(C)OC(=O)OCCOCCOC(=O)OC(C)C(=O)OC(C)C	0	[]
CCCCCCCCCCCC(=O)O[CH](C)C(=O)O[CH](C)CC	CCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)CC	0	[]
CC[CH](C)OC(=O)[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)O[CH](C)CC	CCC(C)OC(=O)C(C)OC(=O)OCCOCCOC(=O)OC(C)C(=O)OC(C)CC	0	[]
CC(C)COC(=O)[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OCC(C)C	CC(C)COC(=O)C(C)OC(=O)OCCOCCOC(=O)OC(C)C(=O)OCC(C)C	0	[]
CCCCCCOC(=O)[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OCCCCCC	CCCCCCOC(=O)C(C)OC(=O)OCCOCCOC(=O)OC(C)C(=O)OCCCCCC	0	[]
CCCCCCCCOC(=O)[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OCCCCCCCC	CCCCCCCCOC(=O)C(C)OC(=O)OCCOCCOC(=O)OC(C)C(=O)OCCCCCCCC	0	[]
CC[CH](C)OCCOCCOC(=O)[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OCCOCCO[CH](C)CC	CCC(C)OCCOCCOC(=O)C(C)OC(=O)OCCOCCOC(=O)OC(C)C(=O)OCCOCCOC(C)CC	0	[]
CCC(CC)C(=O)OCCCCOC(=O)C(CC)CC	CCC(CC)C(=O)OCCCCOC(=O)C(CC)CC	0	[]
OCCCCOC1=CC=CC=C1	OCCCCOc1ccccc1	6	[6, 7, 8, 9, 10, 11]
CC1(C)[CH]2CC=C(CCO)[CH]1C2	CC1(C)C2CC=C(CCO)C1C2	0	[]
CC1(C)[CH]2CC[CH](CCO)[CH]1C2	CC1(C)C2CC1C(CCO)CC2	0	[]
CC(=O)OCCC1=CC[CH]2C[CH]1C2(C)C	CC(=O)OCCC1=CCC2CC1C2(C)C	0	[]
C[CH](O)C(=O)OCCCCCO	CC(O)C(=O)OCCCCCO	0	[]
CC1=CC=[N+](C=C1)[Cu](Cl)(Cl)[N+]2=CC=C(C)C=C2	Cc1cc[n+]([Cu](Cl)(Cl)[n+]2ccc(C)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 15, 16]
Cl[Cu](Cl)([N+]1=CC=CC=C1)[N+]2=CC=CC=C2	Cl[Cu](Cl)([n+]1ccccc1)[n+]1ccccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CCCC1=CC=[N+](C=C1)[Cu](Cl)(Cl)[N+]2=CC=C(CCC)C=C2	CCCc1cc[n+]([Cu](Cl)(Cl)[n+]2ccc(CCC)cc2)cc1	12	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 19, 20]
CCC(CC)C1=CC=[N+](C=C1)[Cd](SC#N)(SC#N)[N+]2=CC=C(C=C2)C(CC)CC	CCC(CC)c1cc[n+]([Cd](SC#N)(SC#N)[n+]2ccc(C(CC)CC)cc2)cc1	12	[5, 6, 7, 8, 9, 10, 18, 19, 20, 21, 22, 23]
CC1=[N+](C=CC=C1)[Zn++]([N+]2=C(C)C=CC=C2)([N+]3=C(C)C=CC=C3)[N+]4=C(C)C=CC=C4.SC#N	Cc1cccc[n+]1[Zn+2]([n+]1ccccc1C)([n+]1ccccc1C)[n+]1ccccc1C.SC#N	24	[1, 2, 3, 4, 5, 6, 8, 9, 11, 12, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23, 25, 26, 27, 28]
CCC1=CC=[N+](C=C1)[Cu](Cl)(Cl)[N+]2=CC=C(CC)C=C2	CCc1cc[n+]([Cu](Cl)(Cl)[n+]2ccc(CC)cc2)cc1	12	[2, 3, 4, 5, 6, 7, 11, 12, 13, 14, 17, 18]
C1CN[Cu]2(N1)NCCN2	C1CN[Cu]2(N1)NCCN2	0	[]
C1CN[Ni]23(N1)(NCCN2)NCCN3	C1CN[Ni]23(N1)(NCCN2)NCCN3	0	[]
C1CN[Co]23(N1)(NCCN2)NCCN3	C1CN[Co]23(N1)(NCCN2)NCCN3	0	[]
CCCCC(CCCC)C1=CC=[N+](C=C1)[Cu](Cl)(Cl)[N+]2=CC=C(C=C2)C(CCCC)CCCC	CCCCC(CCCC)c1cc[n+]([Cu](Cl)(Cl)[n+]2ccc(C(CCCC)CCCC)cc2)cc1	12	[9, 10, 11, 12, 13, 14, 18, 19, 20, 21, 22, 23]
CCCCCC1=CC=[N+](C=C1)[Zn++]([N+]2=CC=C(CCCCC)C=C2)([N+]3=CC=C(CCCCC)C=C3)[N+]4=CC=C(CCCCC)C=C4.SC#N	CCCCCc1cc[n+]([Zn+2]([n+]2ccc(CCCCC)cc2)([n+]2ccc(CCCCC)cc2)[n+]2ccc(CCCCC)cc2)cc1.SC#N	24	[5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 21, 22, 23, 24, 25, 26, 32, 33, 34, 35, 36, 37, 43, 44]
N[Co](N)(N)(N)(N)N	N[Co](N)(N)(N)(N)N	0	[]
N[Co+3](N)(N)(N)(N)N.[O-][N+]([O-])=O	[O-][N+](=O)[O-].N[Co+3](N)(N)(N)(N)N	0	[]
N[Co+3](N)(N)(N)(N)N.Cl[Cd](Cl)(Cl)(Cl)Cl	N[Co+3](N)(N)(N)(N)N.Cl[Cd](Cl)(Cl)(Cl)Cl	0	[]
N[Cu](N)(N)N	N[Cu](N)(N)N	0	[]
N[Ni](N)(N)(N)(N)N	N[Ni](N)(N)(N)(N)N	0	[]
CCCC1=CC=[N+](C=C1)[Cd](SC#N)(SC#N)[N+]2=CC=C(CCC)C=C2	CCCc1cc[n+]([Cd](SC#N)(SC#N)[n+]2ccc(CCC)cc2)cc1	12	[3, 4, 5, 6, 7, 8, 16, 17, 18, 19, 23, 24]
CC1=[N+](C=CC=C1)[Cu](SC#N)(SC#N)[N+]2=C(C)C=CC=C2	N#CS[Cu](SC#N)([n+]1ccccc1C)[n+]1ccccc1C	12	[1, 2, 3, 4, 5, 6, 14, 15, 17, 18, 19, 20]
CCC(CC)C1=CC=[N+](C=C1)[Zn++]([N+]2=CC=C(C=C2)C(CC)CC)([N+]3=CC=C(C=C3)C(CC)CC)[N+]4=CC=C(C=C4)C(CC)CC.SC#N	CCC(CC)c1cc[n+]([Zn+2]([n+]2ccc(C(CC)CC)cc2)([n+]2ccc(C(CC)CC)cc2)[n+]2ccc(C(CC)CC)cc2)cc1.SC#N	24	[5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17, 23, 24, 25, 26, 27, 28, 34, 35, 36, 37, 38, 39]
N#CS[Zn](SC#N)([N+]1=C2C=CC=CC2=CC=C1)[N+]3=C4C=CC=CC4=CC=C3	N#CS[Zn](SC#N)([n+]1cccc2ccccc12)[n+]1cccc2ccccc12	20	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
CCCC1=CC=[N+](C=C1)[Co](SC#N)(SC#N)([N+]2=CC=C(CCC)C=C2)([N+]3=CC=C(CCC)C=C3)[N+]4=CC=C(CCC)C=C4	CCCc1cc[n+]([Co](SC#N)(SC#N)([n+]2ccc(CCC)cc2)([n+]2ccc(CCC)cc2)[n+]2ccc(CCC)cc2)cc1	24	[3, 4, 5, 6, 7, 8, 16, 17, 18, 19, 23, 24, 25, 26, 27, 28, 32, 33, 34, 35, 36, 37, 41, 42]
N#CS[Cu](SC#N)([N+]1=CC=CC=C1)[N+]2=CC=CC=C2	N#CS[Cu](SC#N)([n+]1ccccc1)[n+]1ccccc1	12	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CCC1=CC=[N+](C=C1)[Co](SC#N)(SC#N)([N+]2=CC=C(CC)C=C2)([N+]3=CC=C(CC)C=C3)[N+]4=CC=C(CC)C=C4	CCc1cc[n+]([Co](SC#N)(SC#N)([n+]2ccc(CC)cc2)([n+]2ccc(CC)cc2)[n+]2ccc(CC)cc2)cc1	24	[2, 3, 4, 5, 6, 7, 15, 16, 17, 18, 21, 22, 23, 24, 25, 26, 29, 30, 31, 32, 33, 34, 37, 38]
N#CS[Ni](SC#N)([N+]1=CC=CC=C1)([N+]2=CC=CC=C2)([N+]3=CC=CC=C3)[N+]4=CC=CC=C4	N#CS[Ni](SC#N)([n+]1ccccc1)([n+]1ccccc1)([n+]1ccccc1)[n+]1ccccc1	24	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30]
[O-][N+](=O)C1=C2C=CC=C3CCC(=C23)C=C1	[O-][N+](=O)c1ccc2CCc3cccc1c23	10	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14]
CC(=O)NC1=C(C=CC=C1)[N+]([O-])=O	CC(=O)Nc1ccccc1[N+](=O)[O-]	6	[4, 5, 6, 7, 8, 9]
CC(=O)NC1=CC(=CC=C1)[N+]([O-])=O	CC(=O)Nc1cccc([N+](=O)[O-])c1	6	[4, 5, 6, 7, 8, 9]
CC(=O)NC1=CC=C(C=C1)[N+]([O-])=O	CC(=O)Nc1ccc([N+](=O)[O-])cc1	6	[4, 5, 6, 7, 8, 9]
OC1=C(Cl)C=C(C=C1)[N+]([O-])=O	[O-][N+](=O)c1ccc(O)c(Cl)c1	6	[1, 2, 4, 5, 6, 7]
OC1=CC=C(C=C1)[N+]([O-])=O	[O-][N+](=O)c1ccc(O)cc1	6	[1, 2, 3, 4, 5, 6]
[O-][N+](=O)C1=CC=C(C=CC=O)C=C1	[O-][N+](=O)c1ccc(C=CC=O)cc1	6	[3, 4, 5, 6, 11, 12]
CCOC1=CC2=C(C=CC=C2)C=C1	CCOc1ccc2ccccc2c1	10	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
CCOC1=CC=C(N)C(=C1)[N+]([O-])=O	CCOc1ccc(N)c([N+](=O)[O-])c1	6	[3, 4, 5, 6, 8, 9]
COC1=CC(=C(OC)C=C1)[N+]([O-])=O	COc1ccc(OC)c([N+](=O)[O-])c1	6	[2, 3, 4, 5, 8, 9]
COC(=O)C=CC1=CC=CC(=C1)[N+]([O-])=O	COC(=O)C=Cc1cccc([N+](=O)[O-])c1	6	[6, 7, 8, 9, 10, 11]
COC(=O)C=CC1=CC=C(C=C1)[N+]([O-])=O	COC(=O)C=Cc1ccc([N+](=O)[O-])cc1	6	[6, 7, 8, 9, 10, 11]
[O-][N+](=O)C1=CC=C(C=C1)C2=CC=CC=C2	[O-][N+](=O)c1ccc(c2ccccc2)cc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CC(=O)NC1=C(C=C(OC(C)=O)C=C1)[N+]([O-])=O	CC(=O)Nc1ccc(OC(=O)C)cc1[N+](=O)[O-]	6	[4, 5, 6, 7, 12, 13]
CCOC1=CC(=C(NC(C)=O)C=C1)[N+]([O-])=O	CCOc1ccc(NC(=O)C)c([N+](=O)[O-])c1	6	[3, 4, 5, 6, 11, 12]
COC(=O)C1=CC(=CC=C1)[N+]([O-])=O	COC(=O)c1cccc([N+](=O)[O-])c1	6	[4, 5, 6, 7, 8, 9]
CCN(C(C)=O)C1=CC=C(C=C1)[N+]([O-])=O	CCN(C(=O)C)c1ccc([N+](=O)[O-])cc1	6	[6, 7, 8, 9, 10, 11]
CCCCCCCCCCCCCCOC(=O)CSC#N	CCCCCCCCCCCCCCOC(=O)CSC#N	0	[]
ON=CC(=O)C1=CC=CC=C1	ON=CC(=O)c1ccccc1	6	[5, 6, 7, 8, 9, 10]
CCCCOC(=O)C1=CC=C(O)C(=C1)OC	CCCCOC(=O)c1ccc(O)c(OC)c1	6	[7, 8, 9, 10, 12, 13]
OC(=O)COC1=C(C=CC=C1)C2=CC=CC=C2	OC(=O)COc1ccccc1c1ccccc1	12	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
N#CC(=CC1=CC=CO1)C#N	N#CC(=Cc1occc1)C#N	5	[4, 5, 6, 7, 8]
CCOC1=C(OCC)C=C(C=C1)C=C(C#N)C#N	CCOc1ccc(C=C(C#N)C#N)cc1OCC	6	[3, 4, 8, 9, 10, 11]
OC(=O)COC1=C(C=CC=C1)C(O)=O	OC(=O)COc1ccccc1C(=O)O	6	[5, 6, 7, 8, 9, 10]
OC1=C(C=C(Cl)C=C1)C=C(C#N)C#N	Oc1ccc(Cl)cc1C=C(C#N)C#N	6	[1, 2, 3, 4, 6, 7]
CCN(CC)C(S)=S	CCN(CC)C(=S)S	0	[]
CCCCCCCCCCNC(=O)CI	CCCCCCCCCCNC(=O)CI	0	[]
CC(C)OC(=S)SSC(=S)OC(C)C	CC(C)OC(=S)SSC(=S)OC(C)C	0	[]
N#CC(=CC1=CC2=C(OCO2)C=C1)C#N	N#CC(=Cc1ccc2OCOc2c1)C#N	6	[4, 5, 6, 7, 11, 12]
COC1=C(OC)C=C(C=C1)C=C(C#N)C#N	COc1ccc(C=C(C#N)C#N)cc1OC	6	[2, 3, 6, 7, 8, 9]
CCCCCCCCCCCCCCCCCCOC(=O)CCl	CCCCCCCCCCCCCCCCCCOC(=O)CCl	0	[]
COC1=CC=C(C=C1)C=C(C#N)C#N	COc1ccc(C=C(C#N)C#N)cc1	6	[2, 3, 4, 5, 6, 7]
CCCCCCCCCCCCCCSSCCCCCCCCCCCCCC	CCCCCCCCCCCCCCSSCCCCCCCCCCCCCC	0	[]
OC1=CC=C(C=C1)C=C(C#N)C#N	Oc1ccc(C=C(C#N)C#N)cc1	6	[1, 2, 3, 4, 5, 6]
O=C(CSC#N)C1=CC=CC=C1	O=C(CSC#N)c1ccccc1	6	[6, 7, 8, 9, 10, 11]
O=C(NC1=CC=CC=C1)OC[CH]2OCO[CH](COC(=O)NC3=CC=CC=C3)[CH]2OC(=O)NC4=CC=CC=C4	O=C(OCC1OCOC(COC(=O)Nc2ccccc2)C1OC(=O)Nc1ccccc1)Nc1ccccc1	18	[3, 4, 5, 6, 7, 8, 23, 24, 25, 26, 27, 28, 35, 36, 37, 38, 39, 40]
C1OC[CH](O1)[CH]2COCO2	O1COC(C2COCO2)C1	0	[]
OC[CH]1OCO[CH](CO)[CH]1O	OCC1OCOC(CO)C1O	0	[]
O=C(OC[CH]1O[CH](O[CH]1[CH]2O[CH](O[CH]2COC(=O)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6	O=C(OCC1OC(c2ccccc2)OC1C1OC(c2ccccc2)OC1COC(=O)c1ccccc1)c1ccccc1	24	[24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47]
CC(=O)OC[CH]1O[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O	CC(=O)OCC1C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC2C(COC(=O)C)OC(OC(=O)C)C(OC(=O)C)C2OC(=O)C)O1	0	[]
C[CH]1OCO[CH](CO)[CH](O)[CH]1O	CC1OCOC(CO)C(O)C1O	0	[]
CC(=O)OC[CH]1O[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O	CC(=O)OCC1OC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C	0	[]
C[CH]1O[CH](O[CH]2CO[CH](O[CH]12)C3=CC=CC=C3)C4=CC=CC=C4	CC1OC(c2ccccc2)OC2COC(c3ccccc3)OC12	12	[16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27]
OC[CH]1O[CH](O[CH]2CO[CH](O[CH]12)C3=CC=CC=C3)C4=CC=CC=C4	OCC1OC(c2ccccc2)OC2COC(c3ccccc3)OC12	12	[17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28]
OC[CH]1OCO[CH]2COCO[CH]12	OCC1C2OCOCC2OCO1	0	[]
CCCCCCCCCCCCCCCC1=CC(=C(N)C=C1)O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O	CCCCCCCCCCCCCCCc1cc(OC2OC(CO)C(O)C(O)C2O)c(N)cc1	6	[15, 16, 17, 18, 20, 21]
COC1=CC2=C(C=O)C3=CC=C(Cl)C=C3N=C2C=C1	COc1ccc2nc3cc(Cl)ccc3c(C=O)c2c1	14	[2, 3, 4, 5, 8, 9, 10, 11, 13, 14, 15, 16, 17, 18]
C[CH](N)CO	CC(N)CO	0	[]
C[CH](CC(C(O)=O)(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C	CN(C)C(C)CC(C(=O)O)(c1ccccc1)c1ccccc1	12	[8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
CC(=O)OC1[CH](OC(C)=O)[CH](OC(C)=O)C2(CO2)[CH](OC(C)=O)[CH]1OC(C)=O	CC(=O)OC1C(OC(=O)C)C(OC(=O)C)C2(CO2)C(OC(=O)C)C1OC(=O)C	0	[]
CCCCCCCCCCCCCCCC1=CC(=C(N)C=C1)O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O	CCCCCCCCCCCCCCCc1cc(OC2OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)c(N)cc1	6	[15, 16, 17, 18, 20, 21]
CCN(CC)C(=O)N1CCN(C)CC1	CCN(CC)C(=O)N1CCN(C)CC1	0	[]
CCCCCCCCCCCCCCCC1=CC(=CC=C1[N+]([O-])=O)O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O	CCCCCCCCCCCCCCCc1cc(OC2OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)ccc1[N+](=O)[O-]	6	[15, 16, 17, 18, 19, 20]
CCCCCCCCCCCCCCCC1=CC(=CC=C1N)O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O	CCCCCCCCCCCCCCCc1cc(OC2OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)ccc1N	6	[15, 16, 17, 18, 19, 20]
CCOC(=O)C1=CC=C(C=C1)N=C[CH]2CCCCC2=O	CCOC(=O)c1ccc(N=CC2CCCCC2=O)cc1	6	[5, 6, 7, 8, 9, 10]
NC(=S)NN=C1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O	NC(=S)NN=C1C(O)C(O)C(O)C(O)C1O	0	[]
CC(=O)OC[CH]1O[CH](OC(C)=O)[CH](NC(=O)OCC2=CC=CC=C2)[CH](OC(C)=O)[CH]1OC(C)=O	CC(=O)OCC1OC(OC(=O)C)C(NC(=O)OCc2ccccc2)C(OC(=O)C)C1OC(=O)C	6	[21, 22, 23, 24, 25, 26]
CCC1=CC=CC(=C1)NC2=C(C=CC=C2)C(O)=O	CCc1cccc(Nc2c(C(=O)O)cccc2)c1	12	[2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14]
CC(=O)C1=CC=C(C=C1)N=C[CH]2CCCCC2=O	CC(=O)c1ccc(N=CC2CCCCC2=O)cc1	6	[3, 4, 5, 6, 7, 8]
CC(=O)O[CH]1CO[CH](O[CH]1[CH]2O[CH](OC[CH]2OC(C)=O)C3=C(C=CC=C3)[N+]([O-])=O)C4=C(C=CC=C4)[N+]([O-])=O	CC(=O)OC1COC(c2ccccc2[N+](=O)[O-])OC1C1OC(c2ccccc2[N+](=O)[O-])OCC1OC(=O)C	12	[26, 27, 28, 29, 30, 31, 35, 36, 37, 38, 39, 40]
CC1=CC=C(C=C1)S(=O)(=O)O[CH]2[CH]3CO[CH](O3)[CH]4OC(C)(C)O[CH]24	Cc1ccc(S(=O)(=O)OC2C3COC(O3)C3C2OC(C)(C)O3)cc1	6	[1, 2, 3, 4, 5, 6]
C[CH]1OCO[CH](COS(=O)(=O)C2=CC=C(C)C=C2)[CH](OS(=O)(=O)C3=CC=C(C)C=C3)[CH]1OS(=O)(=O)C4=CC=C(C)C=C4	Cc1ccc(S(=O)(=O)OCC2OCOC(C)C(OS(=O)(=O)c3ccc(C)cc3)C2OS(=O)(=O)c2ccc(C)cc2)cc1	18	[13, 14, 15, 16, 18, 19, 26, 27, 28, 29, 31, 32, 39, 40, 41, 42, 44, 45]
O[CH]1[CH](O)[CH]2CO[CH](O2)[CH]1O	C1OC2OC1C(O)C(O)C2O	0	[]
CC(=O)OC[CH]1OCO[CH]2[CH](COC(C)=O)OCO[CH]12	CC(=O)OCC1OCOC2C(COC(=O)C)OCOC12	0	[]
O=C(O[CH]1CO[CH](O[CH]1[CH]2O[CH](OC[CH]2OC(=O)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6	O=C(OC1COC(c2ccccc2)OC1C1OC(c2ccccc2)OCC1OC(=O)c1ccccc1)c1ccccc1	24	[24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47]
CO[CH]1[CH](C)OCO[CH]2COCO[CH]12	COC1C(C)OCOC2COCOC12	0	[]
O[CH]1CO[CH](O[CH]1[CH]2O[CH](OC[CH]2O)C3=CC=CC=C3)C4=CC=CC=C4	OC1COC(c2ccccc2)OC1C1OC(c2ccccc2)OCC1O	12	[20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]
CC(=O)OC1COC2OC1C(OC(C)=O)C2OC(C)=O	CC(=O)OC1COC2OC1C(OC(=O)C)C2OC(=O)C	0	[]
O[CH]1COCO[CH]1[CH]2OCOC[CH]2O	OC1COCOC1C1OCOCC1O	0	[]
O[CH]1[CH]2CO[CH](O2)[CH]3O[CH](O[CH]13)C4=CC=CC=C4	OC1C2COC(O2)C2OC(c3ccccc3)OC12	6	[18, 19, 20, 21, 22, 23]
COC(=O)[CH]1OCO[CH]2[CH]1OCO[CH]2C(=O)OC	COC(=O)C1OCOC2C(C(=O)OC)OCOC12	0	[]
CC(=O)O[CH]1CO[CH](O[CH]1[CH]2O[CH](OC[CH]2OC(C)=O)C3=CC=CC=C3)C4=CC=CC=C4	CC(=O)OC1COC(c2ccccc2)OC1C1OC(c2ccccc2)OCC1OC(=O)C	12	[26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37]
O=C(O[CH]1[CH]2CO[CH](O2)[CH](OC(=O)C3=CC=CC=C3)[CH]1OC(=O)C4=CC=CC=C4)C5=CC=CC=C5	O=C(OC1C2COC(O2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1	18	[17, 18, 19, 20, 21, 22, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39]
OC[CH]1OCO[CH]2[CH](CO)OCO[CH]12	OCC1OCOC2C(CO)OCOC12	0	[]
CC1(C)O[CH]2[CH](O)[CH]3OC[CH](O3)[CH]2O1	CC1(C)OC2C(O)C3OCC(O3)C2O1	0	[]
OC1=C2C=NNC2=NC=N1	Oc1ncnc2[nH]ncc12	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
OC1=C2C=NNC2=NC(=N1)S	Oc1nc(S)nc2[nH]ncc12	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
SC1=C2C=NNC2=NC=N1	Sc1ncnc2[nH]ncc12	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
NC1=C2C=NNC2=NC=N1	Nc1ncnc2[nH]ncc12	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CSC1=NC(=C2C=NNC2=N1)O	CSc1nc(O)c2cn[nH]c2n1	9	[2, 3, 4, 5, 6, 7, 8, 9, 10]
CN1N=CC2=C(O)N=C(O)N=C12	Cn1ncc2c(O)nc(O)nc12	9	[1, 2, 3, 4, 5, 7, 8, 10, 11]
CN1N=CC2=C(O)N=C(S)N=C12	Cn1ncc2c(O)nc(S)nc12	9	[1, 2, 3, 4, 5, 7, 8, 10, 11]
NC1=C(C=NN1C2=CC=C(C=C2)[N+]([O-])=O)C#N	Nc1n(c2ccc([N+](=O)[O-])cc2)ncc1C#N	11	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
NC1=C(C=NN1C2=CC=C(Br)C=C2)C#N	Nc1n(c2ccc(Br)cc2)ncc1C#N	11	[1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12]
CN1N=CC2=C(N)N=CN=C12	Cn1ncc2c(N)ncnc12	9	[1, 2, 3, 4, 5, 7, 8, 9, 10]
OC1=C2C=NN(C3=CC=C(Cl)C=C3)C2=NC=N1	Oc1ncnc2n(c3ccc(Cl)cc3)ncc12	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16]
NC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1	Nc1ncnc2n(c3ccccc3)ncc12	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
NC(=O)C1=C(N)NN=C1	NC(=O)c1cn[nH]c1N	5	[3, 4, 6, 7, 8]
SC1=NC(=C2C=NNC2=N1)S	Sc1nc(S)c2cn[nH]c2n1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
OC1=NC(=C2C=NNC2=N1)S	Oc1nc(S)c2cn[nH]c2n1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
ClC1=CC=C(C=C1)N2N=CC3=C(Cl)N=C(Cl)N=C23	Clc1ccc(n2ncc3c(Cl)nc(Cl)nc23)cc1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 16, 17]
CN1N=CC2=C(O)N=C(Cl)N=C12	Cn1ncc2c(O)nc(Cl)nc12	9	[1, 2, 3, 4, 5, 7, 8, 10, 11]
CC1=NNC(=C1[N+]([O-])=O)C(N)=O	Cc1n[nH]c(C(=O)N)c1[N+](=O)[O-]	5	[1, 2, 3, 4, 5]
CC1=NNC(=C1)C(O)=O	Cc1cc(C(=O)O)[nH]n1	5	[1, 2, 3, 4, 5]
CC1=NNC(=C1[N+]([O-])=O)C(O)=O	Cc1n[nH]c(C(=O)O)c1[N+](=O)[O-]	5	[1, 2, 3, 4, 5]
CC1=NNC=C1[N+]([O-])=O	Cc1n[nH]cc1[N+](=O)[O-]	5	[1, 2, 3, 4, 5]
OC(=O)C1=NNC=C1[N+]([O-])=O	[O-][N+](=O)c1c[nH]nc1C(=O)O	5	[3, 4, 5, 6, 7]
CN1N=CC(=C1N)C#N	Cn1ncc(C#N)c1N	5	[1, 2, 3, 4, 5]
CN1N=CC(=C1NC(C)=O)C#N	Cn1ncc(C#N)c1NC(=O)C	5	[1, 2, 3, 4, 5]
NC1=C(C=NN1C2=CC=CC=C2)C#N	Nc1n(c2ccccc2)ncc1C#N	11	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
CC(=O)NC1=C(C=NN1C2=CC=C(Cl)C=C2)C#N	CC(=O)Nc1n(c2ccc(Cl)cc2)ncc1C#N	11	[4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15]
CCC(=O)NC1=C(C=NN1)C#N	CCC(=O)Nc1[nH]ncc1C#N	5	[5, 6, 7, 8, 9]
CC1=CC=C(C=C1)N2N=CC3=C(O)N=C(C)N=C23	Cc1ccc(n2ncc3c(O)nc(C)nc23)cc1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 16, 17]
CC(=O)NC1=C(C=NN1C2=C(Cl)C=CC=C2)C#N	CC(=O)Nc1n(c2ccccc2Cl)ncc1C#N	11	[4, 5, 6, 7, 8, 9, 10, 12, 13, 14, 15]
CC1=NC(=C2C=NN(C3=C(Cl)C=CC=C3)C2=N1)O	Cc1nc(O)c2cnn(c3ccccc3Cl)c2n1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16]
CCC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)O	CCc1nc(O)c2cnn(c3ccccc3)c2n1	15	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
CN1N=CC2=C1N=C(C)N=C2NCC3=CC=CC=C3	Cn1ncc2c(NCc3ccccc3)nc(C)nc12	15	[1, 2, 3, 4, 5, 6, 7, 9, 10, 13, 14, 15, 16, 17, 18]
CNC1=C2C=NNC2=NC(=N1)C	CNc1nc(C)nc2[nH]ncc12	9	[2, 3, 4, 5, 6, 7, 8, 9, 10]
COC1=C2C=NN(C3=CC=CC=C3)C2=NC(=N1)C	COc1nc(C)nc2n(c3ccccc3)ncc12	15	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
CN1N=CC2=C(Cl)N=CN=C12	Cn1ncc2c(Cl)ncnc12	9	[1, 2, 3, 4, 5, 7, 8, 9, 10]
ClC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1	Clc1ncnc2n(c3ccccc3)ncc12	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
CNC1=C2C=NN(C)C2=NC=N1	CNc1ncnc2n(C)ncc12	9	[2, 3, 4, 5, 6, 8, 9, 10, 11]
CCNC1=C2C=NN(C)C2=NC=N1	CCNc1ncnc2n(C)ncc12	9	[3, 4, 5, 6, 7, 9, 10, 11, 12]
CC1=CC=C(NC2=C3C=NN(C4=CC=CC=C4)C3=NC=N2)C=C1	Cc1ccc(Nc2c3c(n(c4ccccc4)nc3)ncn2)cc1	21	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
CC1=C(NC2=C3C=NN(C4=CC=CC=C4)C3=NC=N2)C=CC=C1	Cc1ccccc1Nc1c2c(n(c3ccccc3)nc2)ncn1	21	[1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
CCN(CC)C1=C2C=NN(C3=CC=CC=C3)C2=NC=N1	CCN(CC)c1ncnc2c1cnn2c1ccccc1	15	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
CCNC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1	CCNc1ncnc2n(c3ccccc3)ncc12	15	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
N(C1=CC=CC=C1)C2=C3C=NN(C4=CC=CC=C4)C3=NC=N2	N(c1ccccc1)c1ncnc2n(c3ccccc3)ncc12	21	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
CCCCNC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1	CCCCNc1ncnc2n(c3ccccc3)ncc12	15	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
CC(C)NC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1	CC(C)Nc1ncnc2n(c3ccccc3)ncc12	15	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
ClC1=CC=CC(=C1)NC2=C3C=NN(C4=CC=CC=C4)C3=NC=N2	Clc1cccc(Nc2c3c(n(c4ccccc4)nc3)ncn2)c1	21	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
COC1=C2C=NN(C)C2=NC=N1	COc1ncnc2n(C)ncc12	9	[2, 3, 4, 5, 6, 8, 9, 10, 11]
CN1C=NC2=C(C=NN2C)C1=O	Cn1cnc2n(C)ncc2c1=O	9	[1, 2, 3, 4, 5, 6, 7, 8, 10]
CN1N=CC2=C(OC(C)=O)N=CN=C12	Cn1ncc2c(OC(=O)C)ncnc12	9	[1, 2, 3, 4, 5, 10, 11, 12, 13]
CN1N=CC2=C(O)N=CN=C12	Cn1ncc2c(O)ncnc12	9	[1, 2, 3, 4, 5, 7, 8, 9, 10]
BrC1=CC=CC(=C1)NC2=C3C=NN(C4=CC=CC=C4)C3=NC=N2	Brc1cccc(Nc2c3c(n(c4ccccc4)nc3)ncn2)c1	21	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
CN1N=CC2=C1N=CN=C2NCC3=CC=CO3	Cn1ncc2c(NCc3occc3)ncnc12	14	[1, 2, 3, 4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16]
ClC1=CC=C(C=C1)N2N=CC3=C(Cl)N=CN=C23	Clc1ccc(n2ncc3c(Cl)ncnc23)cc1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16]
ClC1=CC=C(C=C1)N2N=CC3=C(NCC4=CC=CO4)N=CN=C23	Clc1ccc(n2ncc3c(NCc4occc4)ncnc23)cc1	20	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22]
CCN(CC)CCNC1=C2C=NN(C3=CC=C(Cl)C=C3)C2=NC=N1	CCN(CC)CCNc1ncnc2c1cnn2c1ccc(Cl)cc1	15	[8, 9, 10, 11, 12, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23]
CN(C)C1=C2C=NN(C3=CC=C(Cl)C=C3)C2=NC=N1	CN(C)c1ncnc2c1cnn2c1ccc(Cl)cc1	15	[3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 17, 18]
SC1=C2C=NN(C3=CC=C(Cl)C=C3)C2=NC=N1	Sc1ncnc2n(c3ccc(Cl)cc3)ncc12	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16]
CNNC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1	CNNc1ncnc2n(c3ccccc3)ncc12	15	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
CN(C)C1=C2C=NN(C3=CC=CC=C3)C2=NC=N1	c1ccc(n2ncc3c(N(C)C)ncnc23)cc1	15	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
ClC1=CC=C(NC2=C3C=NN(C4=CC=CC=C4)C3=NC=N2)C=C1	Clc1ccc(Nc2c3c(n(c4ccccc4)nc3)ncn2)cc1	21	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
CN1N=CC2=C1N=CN=C2NC3=CC=C(Cl)C=C3	Cn1ncc2c(Nc3ccc(Cl)cc3)ncnc12	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 16, 17]
CN1N=CC2=C1N=CN=C2NCC3=CC=CC=C3	Cn1ncc2c(NCc3ccccc3)ncnc12	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
CN1N=CC2=C(NC3=CC(=CC=C3)Cl)N=CN=C12	Cn1ncc2c(Nc3cccc(Cl)c3)ncnc12	15	[1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17]
CN(C)C1=C2C=NN(C)C2=NC=N1	CN(C)c1ncnc2n(C)ncc12	9	[3, 4, 5, 6, 7, 9, 10, 11, 12]
CN1N=CC2=C(NC3=C(Cl)C=CC=C3)N=CN=C12	Cn1ncc2c(Nc3ccccc3Cl)ncnc12	15	[1, 2, 3, 4, 5, 7, 8, 10, 11, 12, 13, 14, 15, 16, 17]
CCC1=C(NC2=C3C=NN(C)C3=NC=N2)C(=CC=C1)CC	CCc1cccc(CC)c1Nc1ncnc2n(C)ncc12	15	[2, 3, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16, 17, 18]
CN1N=CC2=C(NC3=C(Cl)C=CC(=C3)Cl)N=CN=C12	Cn1ncc2c(Nc3cc(Cl)ccc3Cl)ncnc12	15	[1, 2, 3, 4, 5, 7, 8, 10, 11, 12, 13, 15, 16, 17, 18]
CN1N=CC2=C(NCCO)N=CN=C12	Cn1ncc2c(NCCO)ncnc12	9	[1, 2, 3, 4, 5, 10, 11, 12, 13]
CN1N=CC2=C(NN)N=CN=C12	Cn1ncc2c(NN)ncnc12	9	[1, 2, 3, 4, 5, 8, 9, 10, 11]
COC(=O)C1=CC=CC=N1	COC(=O)c1ncccc1	6	[4, 5, 6, 7, 8, 9]
N[CH](CC1=NNC2=C1C=CC=C2)C(O)=O	NC(Cc1n[nH]c2ccccc12)C(=O)O	9	[4, 5, 6, 7, 8, 9, 10, 11, 12]
CC1=CC2=C(C=C1)C(=CN2)C[CH](N)C(O)=O	Cc1ccc2c(CC(N)C(=O)O)c[nH]c2c1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
FC1=CC=C([I]C2=CC=C(F)C=C2)C=C1	Fc1ccc(Ic2ccc(F)cc2)cc1	12	[1, 2, 3, 4, 6, 7, 8, 9, 11, 12, 13, 14]
BrC1=CC2=C(C=C1)C3=CC=CC=C3C2	Brc1ccc2c(Cc3ccccc23)c1	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
CC1=CC=C(C=C1)[As](C2=CC=C(C)C=C2)C3=CC=C(C)C=C3	Cc1ccc([As](c2ccc(C)cc2)c2ccc(C)cc2)cc1	18	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 13, 14, 15, 16, 17, 18, 20, 21]
CC1=C(C)C(=C2C=CC=CC2=C1)Br	Cc1cc2ccccc2c(Br)c1C	10	[1, 2, 4, 5, 6, 7, 8, 9, 10, 11]
CC1O[Ni]2(OC(C)C(=O)O2)OC1=O	CC1O[Ni]2(OC(C)C(=O)O2)OC1=O	0	[]
N[Zn]1(O)OC(=O)C(=O)O1	N[Zn]1(O)OC(=O)C(=O)O1	0	[]
O[Cu]12(O)(OC(=O)C(=O)O1)OC(=O)C(=O)O2	O=C1O[Cu]2(O)(O)(OC1=O)OC(=O)C(=O)O2	0	[]
O=C1OCC2=C1C=CC=C2	O=C1OCc2ccccc12	6	[4, 5, 6, 7, 8, 9]
OC(=O)C(=O)CC1=CC=CC=C1	OC(=O)C(=O)Cc1ccccc1	6	[6, 7, 8, 9, 10, 11]
C[CH](O)C(=O)OCCOCCO	CC(O)C(=O)OCCOCCO	0	[]
OC1(CCCCC1)C2(O)CCCCC2	OC1(C2(O)CCCCC2)CCCCC1	0	[]
COC(=O)[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OC	COC(=O)C(C)OC(=O)OCCOCCOC(=O)OC(C)C(=O)OC	0	[]
CCCOC(=O)[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OCCC	CCCOC(=O)C(C)OC(=O)OCCOCCOC(=O)OC(C)C(=O)OCCC	0	[]
COCCOC(=O)[CH](C)OC(=O)OCCOOCCOC(=O)O[CH](C)C(=O)CCOC	COCCOC(=O)C(C)OC(=O)OCCOOCCOC(=O)OC(C)C(=O)CCOC	0	[]
CCCCCCCCOC(=O)[CH](C)OC(=O)[CH](C)O	CCCCCCCCOC(=O)C(C)OC(=O)C(O)C	0	[]
CCCC[CH](C)N=C=S	CCCCC(C)N=C=S	0	[]
CCCCSC#N	CCCCSC#N	0	[]
CCC[CH](O)C(=O)CCC	CCCC(=O)C(O)CCC	0	[]
CCCC[CH](CC)COC(=O)CSC#N	CCCCC(CC)COC(=O)CSC#N	0	[]
CCCCCCCCCCCCSC#N	CCCCCCCCCCCCSC#N	0	[]
CC(C)(CO[CH]1C[CH]2CC[C]1(C)C2(C)C)[N+]([O-])=O	CC(C)(COC1CC2CCC1(C)C2(C)C)[N+](=O)[O-]	0	[]
OC(=O)C1=CC=NC=C1	OC(=O)c1ccncc1	6	[3, 4, 5, 6, 7, 8]
ClC1=C(Cl)C(=C2C(=O)OC(=O)C2=C1Cl)Cl	Clc1c(Cl)c(Cl)c2C(=O)OC(=O)c2c1Cl	6	[1, 2, 4, 5, 11, 12]
NC1=CC=C(O)C2=C1C(=O)C3=C(C=CC=C3)C2=O	Nc1ccc(O)c2C(=O)c3ccccc3C(=O)c12	12	[1, 2, 3, 4, 6, 7, 10, 11, 12, 13, 14, 15]
CCN(CC)C1=CC=C(N)C=C1	CCN(CC)c1ccc(N)cc1	6	[5, 6, 7, 8, 10, 11]
CCCC=NO	CCCC=NO	0	[]
CC1=NC(=CC=C1)N	Cc1cccc(N)n1	6	[1, 2, 3, 4, 5, 6]
CC1=CC=C(N)N=C1	Cc1ccc(N)nc1	6	[1, 2, 3, 4, 6, 7]
CC1=CC(=NC=C1)N	Cc1ccnc(N)c1	6	[1, 2, 3, 4, 5, 6]
NC1=C(O)C=CC(=C1)S(O)(=O)=O	Nc1cc(S(=O)(=O)O)ccc1O	6	[1, 2, 4, 5, 6, 7]
NC1=C(Cl)C=CC(=C1)Cl	Nc1cc(Cl)ccc1Cl	6	[1, 2, 4, 5, 6, 7]
CN(C)C1=CC=C(N)C=C1	CN(C)c1ccc(N)cc1	6	[3, 4, 5, 6, 8, 9]
CC1=C(N)C=C(N)C=C1	Cc1ccc(N)cc1N	6	[1, 2, 4, 5, 7, 8]
CC1=CC(=C(N)C=C1)N	Cc1ccc(N)c(N)c1	6	[1, 2, 3, 4, 6, 7]
CC(C)(N=NC(C)(C)C#N)C#N	N#CC(C)(C)N=NC(C)(C)C#N	0	[]
OC(=O)C1=CC(=C(O)C(=C1)I)I	OC(=O)c1cc(I)c(O)c(I)c1	6	[3, 4, 5, 6, 8, 9]
CCCCCC(=O)NC1=CC=CC=C1	CCCCCC(=O)Nc1ccccc1	6	[8, 9, 10, 11, 12, 13]
NC1=C2C=CC=C(O)C2=CC=C1	Nc1cccc2c(O)cccc12	10	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11]
ClC[CH]1COC2=C(O1)C=CC=C2	ClCC1COc2ccccc2O1	6	[6, 7, 9, 10, 11, 12]
CCCCCOC(=O)CCC(=O)OCCCCC	CCCCCOC(=O)CCC(=O)OCCCCC	0	[]
CCCCOC(=O)CCC(=O)OCCCC	CCCCOC(=O)CCC(=O)OCCCC	0	[]
CS(=O)(=O)NS(C)(=O)=O	CS(=O)(=O)NS(=O)(=O)C	0	[]
C1CCC(CC1)NC2CCCC2	C1CCC(NC2CCCC2)CC1	0	[]
OCCNC1CCCCC1	OCCNC1CCCCC1	0	[]
C1CCC(CC1)NCSC2=NCCS2	C1CCC(NCSC2=NCCS2)CC1	0	[]
ClC1=C(OC2=CC=CC=C2)C(=O)C3=C(C=CC=C3)C1=O	ClC1=C(Oc2ccccc2)C(=O)c2ccccc2C1=O	12	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
CCCCCCCC=O	CCCCCCCC=O	0	[]
OC(=O)C=CC1=CC=C(Cl)C=C1	OC(=O)C=Cc1ccc(Cl)cc1	6	[5, 6, 7, 8, 10, 11]
NC1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N.OS(O)(=O)=O	Nc1ccc2cc3ccc(N)cc3nc2c1.OS(=O)(=O)O	14	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CCCCOC(=O)C1=C(O)C=CC=C1	CCCCOC(=O)c1ccccc1O	6	[7, 8, 10, 11, 12, 13]
ClC[CH](Br)CBr	ClCC(Br)CBr	0	[]
ON(O)NC(=N)NN=C1C(=O)NC2=C1C=CC=C2	ON(O)NC(=N)NN=C1C(=O)Nc2ccccc12	6	[12, 13, 14, 15, 16, 17]
NC1=CC=C(C=C1)C=NNC(=N)NN(O)O	Nc1ccc(C=NNC(=N)NN(O)O)cc1	6	[1, 2, 3, 4, 5, 6]
CC(=O)NC1=CC=C(C=C1)C=NNC(=N)NN(O)O	CC(=O)Nc1ccc(C=NNC(=N)NN(O)O)cc1	6	[4, 5, 6, 7, 8, 9]
COC1=CC=C(C=C1)C=NNC(=N)NN(O)O	COc1ccc(C=NNC(=N)NN(O)O)cc1	6	[2, 3, 4, 5, 6, 7]
ON(O)NC(=N)NN=CC1=CC=CC=C1	ON(O)NC(=N)NN=Cc1ccccc1	6	[9, 10, 11, 12, 13, 14]
ON(O)NC(=N)NN=CC=CC1=CC=CC=C1	ON(O)NC(=N)NN=CC=Cc1ccccc1	6	[11, 12, 13, 14, 15, 16]
ON(O)NC(=N)NN=CC1=C(Cl)C=C(Cl)C=C1	ON(O)NC(=N)NN=Cc1ccc(Cl)cc1Cl	6	[9, 10, 12, 13, 15, 16]
CC(C)=CCCC(C)=CC=NNC(=N)NN(O)O	CC(=CCCC(=CC=NNC(=N)NN(O)O)C)C	0	[]
CN(C)C1=CC=C(C=C1)C=NNC(=N)NN(O)O	ON(O)NC(=N)NN=Cc1ccc(N(C)C)cc1	6	[3, 4, 5, 6, 7, 8]
ON(O)NC(=N)NN=CC1=CC=CO1	ON(O)NC(=N)NN=Cc1occc1	5	[9, 10, 11, 12, 13]
ON(O)NC(=N)NN=CC1=CC=C(O)C=C1	ON(O)NC(=N)NN=Cc1ccc(O)cc1	6	[9, 10, 11, 12, 14, 15]
CC(C)C1=CC=C(C=C1)C=NNC(=N)NN(O)O	CC(C)c1ccc(C=NNC(=N)NN(O)O)cc1	6	[3, 4, 5, 6, 7, 8]
COC1=C(C=CC=C1)C=NNC(=N)NN(O)O	COc1ccccc1C=NNC(=N)NN(O)O	6	[2, 3, 4, 5, 6, 7]
ON(O)NC(=N)NN=CC1=C(C=CC=C1)[N+]([O-])=O	[O-][N+](=O)c1ccccc1C=NNC(=N)NN(O)O	6	[9, 10, 11, 12, 13, 14]
ON(O)NC(=N)NN=CC1=CC=C(C=C1)[N+]([O-])=O	[O-][N+](=O)c1ccc(C=NNC(=N)NN(O)O)cc1	6	[9, 10, 11, 12, 13, 14]
ON(O)NC(=N)NN=CC1=C(O)C=CC(=C1)[N+]([O-])=O	[O-][N+](=O)c1ccc(O)c(C=NNC(=N)NN(O)O)c1	6	[9, 10, 12, 13, 14, 15]
ON(O)NC(=N)NN=CC1=CC=NC=C1	ON(O)NC(=N)NN=Cc1ccncc1	6	[9, 10, 11, 12, 13, 14]
ON(O)NC(=N)NN=CC1=CC=CC=N1	ON(O)NC(=N)NN=Cc1ccccn1	6	[9, 10, 11, 12, 13, 14]
ON(O)NC(=N)NN=CC1=CC=CN=C1	ON(O)NC(=N)NN=Cc1cccnc1	6	[9, 10, 11, 12, 13, 14]
OC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O	[O-][N+](=O)c1ccc(O)c([N+](=O)[O-])c1	6	[1, 2, 3, 4, 5, 6]
C1=CC=C2N=C(C=CC2=C1)C3=NC4=C(C=CC=C4)C=C3	c1ccc2nc(c3ccc4ccccc4n3)ccc2c1	20	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
NC1=C(O)C=CC=C1	Nc1ccccc1O	6	[1, 2, 4, 5, 6, 7]
COC1=CC=C(C=C1)C=NC2=C(O)C=CC=C2	COc1ccc(C=Nc2c(O)cccc2)cc1	12	[2, 3, 4, 5, 6, 7, 10, 11, 13, 14, 15, 16]
NC1=CC(=C(O)C=C1)N	Nc1ccc(O)c(N)c1	6	[1, 2, 3, 4, 6, 7]
OC1=CC=C([Hg]Cl)C=C1	Oc1ccc([Hg]Cl)cc1	6	[1, 2, 3, 4, 7, 8]
OC1=C(CC=C)C=CC=C1	Oc1ccccc1CC=C	6	[1, 2, 6, 7, 8, 9]
OC1=C(CC=C)C=C(Cl)C=C1	Oc1ccc(Cl)cc1CC=C	6	[1, 2, 6, 7, 9, 10]
OC1=C(CC=C)C=CC=C1Cl	Oc1c(Cl)cccc1CC=C	6	[1, 2, 6, 7, 8, 9]
OC1=CC=C(N=O)C(=C1N=O)O	O=Nc1ccc(O)c(N=O)c1O	6	[1, 2, 3, 4, 7, 8]
OC1=C(C(=CC=C1)O)[N+]([O-])=O	[O-][N+](=O)c1c(O)cccc1O	6	[1, 2, 3, 4, 5, 6]
OC1=CC=C(NC2=CC=CC=C2)C=C1	Oc1ccc(Nc2ccccc2)cc1	12	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13]
OC1=C(C=CC=C1)N=CC2=CC=C(Cl)C=C2	Oc1ccccc1N=Cc1ccc(Cl)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 14, 15]
NC1=CC=C(O)C=C1	Nc1ccc(O)cc1	6	[1, 2, 3, 4, 6, 7]
NC1=CC(=CC=C1)O	Nc1cccc(O)c1	6	[1, 2, 3, 4, 5, 6]
OC1=C(C=CC=C1)C2=CC=CC=C2	Oc1ccccc1c1ccccc1	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
OC1=C(C=CC=C1)C2=CC=CC=C2	Oc1ccccc1c1ccccc1	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
CC1=C(C)C=C(O)C=C1	Cc1ccc(O)cc1C	6	[1, 2, 4, 5, 7, 8]
C1=CC=C(N=C1)C2=NC=CC=C2	c1ccc(c2ccccn2)nc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
OC1=CC=CC(=C1)[N+]([O-])=O	[O-][N+](=O)c1cccc(O)c1	6	[1, 2, 3, 4, 5, 6]
OC1=C(C=CC=C1)[N+]([O-])=O	[O-][N+](=O)c1ccccc1O	6	[1, 2, 3, 4, 5, 6]
COC1=C(C=CC=C1)C=NC2=CC=C(O)C=C2	COc1ccccc1C=Nc1ccc(O)cc1	12	[2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 15, 16]
OC1=CC=C(C=C1)N=CC2=C(O)C=CC=C2	Oc1ccc(N=Cc2c(O)cccc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 12, 13, 14, 15]
OC1=C(C=CC=C1)C=NC2=C(O)C=CC=C2	c1ccc(C=Nc2ccccc2O)c(O)c1	12	[1, 2, 3, 4, 5, 6, 9, 10, 12, 13, 14, 15]
OC1=CC=CC(=C1)N=CC2=C(O)C=CC=C2	Oc1cccc(N=Cc2c(O)cccc2)c1	12	[1, 2, 3, 4, 5, 6, 9, 10, 12, 13, 14, 15]
OC1=C(Cl)C=C(Cl)C(=C1Cl)Cl	Oc1c(Cl)cc(Cl)c(Cl)c1Cl	6	[1, 2, 4, 5, 7, 8]
OC1=C(C=CC=C1)N=CC2=C(C=CC=C2)[N+]([O-])=O	[O-][N+](=O)c1c(C=Nc2c(O)cccc2)cccc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
OC1=C(C=CC=C1)N=CC2=CC=C(C=C2)[N+]([O-])=O	[O-][N+](=O)c1ccc(C=Nc2ccccc2O)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
OC1=C(C=CC=C1)N=CC2=CC(=CC=C2)[N+]([O-])=O	[O-][N+](=O)c1cc(C=Nc2c(O)cccc2)ccc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
OC1=CC=C(C=C1)N=CC2=CC(=CC=C2)[N+]([O-])=O	[O-][N+](=O)c1cccc(C=Nc2ccc(O)cc2)c1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
OC1=CC=C(C=C1)N=CC2=C(C=CC=C2)[N+]([O-])=O	[O-][N+](=O)c1c(C=Nc2ccc(O)cc2)cccc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
OC1=CC=C(C=C1)N=CC2=CC=C(C=C2)[N+]([O-])=O	[O-][N+](=O)c1ccc(C=Nc2ccc(O)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
OC1=C(C=CC=C1)N=CC2=CC=CC=C2	Oc1ccccc1N=Cc1ccccc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
OC1=CC=C(C=C1)N=CC2=CC=CC=C2	Oc1ccc(N=Cc2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
OC1=C(Cl)C(=C(Cl)C(=C1Cl)Cl)Cl	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	6	[1, 2, 4, 5, 7, 8]
OC1=CC=C(C=C1)N=CC2=CC=C(Cl)C=C2	Oc1ccc(N=Cc2ccc(Cl)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 14, 15]
COC1=CC=C(C=C1)C2=NC3=NC(=NC(=C3N=C2C4=CC=C(OC)C=C4)O)N	COc1ccc(c2nc3nc(N)nc(O)c3nc2c2ccc(OC)cc2)cc1	22	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25]
OC1=CC(=C(Cl)C=C1)O	Oc1ccc(Cl)c(O)c1	6	[1, 2, 3, 4, 6, 7]
CCCCCCC1=C(O)C=C(O)C=C1	CCCCCCc1c(O)cc(O)cc1	6	[6, 7, 9, 10, 12, 13]
OC1=CC(=CC=C1)O	Oc1cccc(O)c1	6	[1, 2, 3, 4, 5, 6]
OC1=CC(=CC(=C1)O)O	Oc1cc(O)cc(O)c1	6	[1, 2, 3, 4, 5, 6]
OC1=C(O)C=CC=C1	Oc1ccccc1O	6	[1, 2, 4, 5, 6, 7]
CCOC(=O)C1=C(N)N=C(O)N=C1	CCOC(=O)c1cnc(O)nc1N	6	[5, 6, 8, 9, 11, 12]
OC1=CC=NC=N1	Oc1ccncn1	6	[1, 2, 3, 4, 5, 6]
CC1=CC(=C(C=C1C)N=NC2=CC=C(C=C2)C(O)=O)O	Cc1cc(O)c(N=Nc2ccc(C(=O)O)cc2)cc1C	12	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15]
NC1=CC(=C(Cl)C=C1N)Cl	Nc1cc(Cl)c(Cl)cc1N	6	[1, 2, 3, 4, 6, 7]
OS(=O)(=O)C1=CC=CN=C1	OS(=O)(=O)c1cccnc1	6	[4, 5, 6, 7, 8, 9]
NC1=NC(=C(N=NC2=CC=C(C=C2)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=N1)O)N	Nc1nc(N)c(N=Nc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c(O)n1	12	[1, 2, 3, 4, 7, 8, 9, 10, 11, 12, 26, 27]
NC(=O)C1=CC=C(C=C1)N=NC2=C(N)N=C(N)N=C2O	NC(=O)c1ccc(N=Nc2c(N)nc(N)nc2O)cc1	12	[3, 4, 5, 6, 7, 8, 11, 12, 14, 15, 17, 18]
CCOC(=O)C1=CC=C(C=C1)N=NC2=C(N)N=C(N)N=C2O	CCOC(=O)c1ccc(N=Nc2c(N)nc(N)nc2O)cc1	12	[5, 6, 7, 8, 9, 10, 13, 14, 16, 17, 19, 20]
NC1=NC(=C(N=NC2=CC=C(C=C2)C(O)=O)C(=N1)O)N	Nc1nc(N)c(N=Nc2ccc(C(=O)O)cc2)c(O)n1	12	[1, 2, 3, 4, 7, 8, 9, 10, 11, 12, 16, 17]
CCOC(=O)C1=CNC(=S)N(CC)C1=N	CCOC(=O)c1c[nH]c(=S)n(CC)c1=N	6	[5, 6, 7, 8, 10, 13]
CCOC(=O)C1=C(O)N=C(S)N=C1	CCOC(=O)c1cnc(S)nc1O	6	[5, 6, 8, 9, 11, 12]
NC1=NC(=C(O)C(=N1)O)N.OS(O)(=O)=O	Nc1nc(N)c(O)c(O)n1.OS(=O)(=O)O	6	[1, 2, 3, 4, 6, 7]
NC1=CC(=NC(=N1)S)N	Nc1cc(N)nc(S)n1	6	[1, 2, 3, 4, 5, 6]
NC1=CC(=NC(=N1)S)O	Nc1cc(O)nc(S)n1	6	[1, 2, 3, 4, 5, 6]
CC1=NC(=NC=C1)O	Cc1ccnc(O)n1	6	[1, 2, 3, 4, 5, 6]
OC(=O)C1=C(O)N=C(O)N=C1	OC(=O)c1cnc(O)nc1O	6	[3, 4, 6, 7, 9, 10]
CC(=O)NC1=CC=C(C=C1)C=NNC(N)=O	CC(=O)Nc1ccc(C=NNC(=O)N)cc1	6	[4, 5, 6, 7, 8, 9]
NC(=O)NN=CC1=CC=CC=C1	NC(=O)NN=Cc1ccccc1	6	[6, 7, 8, 9, 10, 11]
CC(C)=CCCC(C)=CC=NNC(N)=O	CC(=CCCC(=CC=NNC(=O)N)C)C	0	[]
NC(=O)NN=CC1=C(Cl)C=C(Cl)C=C1	NC(=O)NN=Cc1ccc(Cl)cc1Cl	6	[6, 7, 9, 10, 12, 13]
NC(=O)NN=CC1=C(O)C=C(O)C=C1	NC(=O)NN=Cc1ccc(O)cc1O	6	[6, 7, 9, 10, 12, 13]
CN(C)C1=CC=C(C=C1)C=NNC(N)=O	CN(C)c1ccc(C=NNC(=O)N)cc1	6	[3, 4, 5, 6, 7, 8]
NC(=O)NN=CC1=CC=C(O)C=C1	NC(=O)NN=Cc1ccc(O)cc1	6	[6, 7, 8, 9, 11, 12]
CC(C)C1=CC=C(C=C1)C=NNC(N)=O	CC(C)c1ccc(C=NNC(=O)N)cc1	6	[3, 4, 5, 6, 7, 8]
COC1=C(C=CC=C1)C=NNC(N)=O	COc1ccccc1C=NNC(=O)N	6	[2, 3, 4, 5, 6, 7]
NC(=O)NN=CC1=CC=CC(=C1)[N+]([O-])=O	NC(=O)NN=Cc1cccc([N+](=O)[O-])c1	6	[6, 7, 8, 9, 10, 11]
NC(=O)NN=CC1=CC=C(C=C1)[N+]([O-])=O	NC(=O)NN=Cc1ccc([N+](=O)[O-])cc1	6	[6, 7, 8, 9, 10, 11]
NC(=O)N(CCCO)N=CC1=CC=C(O1)[N+]([O-])=O	NC(=O)N(CCCO)N=Cc1oc([N+](=O)[O-])cc1	5	[10, 11, 12, 13, 14]
NC(=O)NN=CC1=CC=C(O1)[N+]([O-])=O	NC(=O)NN=Cc1oc([N+](=O)[O-])cc1	5	[6, 7, 8, 9, 10]
CCN(CC)CCCNC(=O)NN=CC1=CC=C(O1)[N+]([O-])=O	CCN(CC)CCCNC(=O)NN=Cc1oc([N+](=O)[O-])cc1	5	[14, 15, 16, 17, 18]
NC(=O)NN=CC1=C(O)C=CC=C1	NC(=O)NN=Cc1ccccc1O	6	[6, 7, 9, 10, 11, 12]
COC1=C(OC)C=C(C=C1)C=NNC(N)=O	COc1ccc(C=NNC(=O)N)cc1OC	6	[2, 3, 6, 7, 8, 9]
NC(=S)C1=CC=CC=N1	NC(=S)c1ncccc1	6	[3, 4, 5, 6, 7, 8]
NC(=S)C1=CC=NC=C1	NC(=S)c1ccncc1	6	[3, 4, 5, 6, 7, 8]
NNC1=CC=C(C=C1)S(O)(=O)=O	NNc1ccc(S(=O)(=O)O)cc1	6	[2, 3, 4, 5, 6, 7]
CC1=C(O)N=C(S)N=N1	Cc1nnc(S)nc1O	6	[1, 2, 4, 5, 7, 8]
CC(C)CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C.CC(CCC=C(C)C)C5CCC6(C)C7=C(CCC56C)C8(C)CCC(O)C(C)(C)C8CC7	CC(C)CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C.CC(=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3)C	0	[]
CC(C)CCC[CH](C)[CH]1CC[C]2(C)C3=C(C(=O)C[C]12C)[C]4(C)CC[CH](O)C(C)(C)[CH]4CC3=O	CC(C)CCCC(C)C1CCC2(C)C1(C)CC(=O)C1=C2C(=O)CC2C(C)(C)C(O)CCC12C	0	[]
C[CH](O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C	CC(O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	0	[]
C[CH](CCC(O)=O)[CH]1CC[C]2(C)[CH]3CC[CH]4C(C)(C)[CH](O)CC[C]4(C)[CH]3C(=O)C[C]12C	CC(CCC(=O)O)C1CCC2(C)C3C(C(=O)CC12C)C1(C)C(C(C)(C)C(O)CC1)CC3	0	[]
C[CH](CCC(O)=O)[CH]1CC[C]2(C)[CH]3[CH](C(=O)C[C]12C)[C]4(C)CC[CH](O)C(C)(C)[CH]4CC3=O	CC(C1CCC2(C)C3C(=O)CC4C(C)(C)C(O)CCC4(C)C3C(=O)CC12C)CCC(=O)O	0	[]
C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC[CH]6C[CH](O)CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C	CC1COC2(OC3C(C2C)C2(C)CCC4C(CCC5CC(O)CCC45C)C2C3)CC1	0	[]
CC(=O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C	CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C	0	[]
CC1=NC2=C(C=NN2C3=CC=C(C=C3)[N+]([O-])=O)C(=N1)N4CCCCC4	Cc1nc(N2CCCCC2)c2cnn(c3ccc([N+](=O)[O-])cc3)c2n1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 17, 18]
CC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NNC4=CC=CC=C4	Cc1nc(NNc2ccccc2)c2cnn(c3ccccc3)c2n1	21	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 18, 19, 20, 21, 22, 23]
CCNC1=C2C=NN(C3=CC=C(C)C=C3)C2=NC(=N1)C	CCNc1nc(C)nc2n(c3ccc(C)cc3)ncc12	15	[3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 17, 18]
C(NC1=C2C=NNC2=NC=N1)C3=CC=CO3	C(Nc1ncnc2[nH]ncc12)c1occc1	14	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
CCNC1=C2C=NN(C3=CC=CC=C3)C2=NC(=N1)C	CCNc1nc(C)nc2n(c3ccccc3)ncc12	15	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
CC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NC(C)(C)C	Cc1nc(NC(C)(C)C)c2cnn(c3ccccc3)c2n1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
CC1=NC(=C2C=NN(C3=CC=C(Cl)C=C3)C2=N1)NC4=C(Cl)C=CC=C4	Cc1nc(Nc2ccccc2Cl)c2cnn(c3ccc(Cl)cc3)c2n1	21	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 18, 19, 21, 22, 23, 24]
CC1=NC(=C2C=NN(C3=CC=C(Cl)C=C3)C2=N1)NC4=CC(=CC=C4)Br	Cc1nc(Nc2cccc(Br)c2)c2cnn(c3ccc(Cl)cc3)c2n1	21	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23]
CC1=NC(=C2C=NN(C3=CC=C(Cl)C=C3)C2=N1)NC4=CC=C(Cl)C=C4	Cc1nc(Nc2ccc(Cl)cc2)c2cnn(c3ccc(Cl)cc3)c2n1	21	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 18, 19, 20, 21, 23, 24]
CC1=NC(=C2C=NN(C3=CC=C(Cl)C=C3)C2=N1)NC4=CC(=CC=C4)Cl	Cc1nc(Nc2cccc(Cl)c2)c2cnn(c3ccc(Cl)cc3)c2n1	21	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23]
CC1=NC(=C2C=NN(C3=CC=C(Cl)C=C3)C2=N1)NC4=C(Cl)C=CC(=C4)Cl	Cc1nc(Nc2cc(Cl)ccc2Cl)c2cnn(c3ccc(Cl)cc3)c2n1	21	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 18, 19, 21, 22, 23, 24]
CC1=NC(=C2C=NN(C3=C(Cl)C=CC=C3)C2=N1)NC4=C(Cl)C=CC=C4	Cc1nc(Nc2ccccc2Cl)c2cnn(c3ccccc3Cl)c2n1	21	[1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16, 18, 19, 21, 22, 23, 24]
CC1=NC(=C2C=NN(C3=CC=C(C=C3)[N+]([O-])=O)C2=N1)N	Cc1nc(N)c2cnn(c3ccc([N+](=O)[O-])cc3)c2n1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 17, 18]
CC1=NC(=C2C=NN(C3=CC=C(C=C3)[N+]([O-])=O)C2=N1)S	Cc1nc(S)c2cnn(c3ccc([N+](=O)[O-])cc3)c2n1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 17, 18]
CC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)S	Cc1nc(S)c2cnn(c3ccccc3)c2n1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
NC1=C(C=NN1CCO)C#N	Nc1n(CCO)ncc1C#N	5	[1, 2, 3, 4, 5]
CC(=O)NC1=C(C=NN1CCOC(C)=O)C#N	CC(=O)Nc1n(CCOC(=O)C)ncc1C#N	5	[4, 5, 6, 7, 8]
CC1=NNC2=NC=NC(=C12)N	Cc1n[nH]c2ncnc(N)c12	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CN1N=CC2=C(S)N=C(C)N=C12	Cn1ncc2c(S)nc(C)nc12	9	[1, 2, 3, 4, 5, 7, 8, 10, 11]
CN1N=CC2=C1N=C(C)N=C2NCC3=CC=CO3	Cn1ncc2c(NCc3occc3)nc(C)nc12	14	[1, 2, 3, 4, 5, 6, 7, 9, 10, 13, 14, 15, 16, 17]
CN1N=CC2=C(NC3=CC=C(C)C=C3)N=C(C)N=C12	Cn1ncc2c(Nc3ccc(C)cc3)nc(C)nc12	15	[1, 2, 3, 4, 5, 7, 8, 9, 10, 12, 13, 14, 15, 17, 18]
CC1=NN(C2=CC=CC=C2)C(=C1C#N)N	Cc1nn(c2ccccc2)c(N)c1C#N	11	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
CC(=O)NC1=C(C#N)C(=NN1)C	CC(=O)Nc1[nH]nc(C)c1C#N	5	[4, 5, 8, 9, 10]
CN1N=C(C)C2=C(N)N=CN=C12	Cn1nc(C)c2c(N)ncnc12	9	[1, 2, 3, 5, 6, 8, 9, 10, 11]
CCC1=C(NC2=C3C=NN(C)C3=NC(=N2)C)C(=CC=C1)CC	CCc1cccc(CC)c1Nc1nc(C)nc2n(C)ncc12	15	[2, 3, 5, 6, 7, 8, 9, 11, 12, 13, 14, 16, 17, 18, 19]
CN1N=CC2=C(NC3=C(C)C=CC=C3)N=C(C)N=C12	Cn1ncc2c(Nc3ccccc3C)nc(C)nc12	15	[1, 2, 3, 4, 5, 7, 8, 10, 11, 12, 13, 14, 15, 17, 18]
CCC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)S	CCc1nc(S)c2cnn(c3ccccc3)c2n1	15	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
CCC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NC4=C(Cl)C=CC=C4	CCc1nc(Nc2ccccc2Cl)c2cnn(c3ccccc3)c2n1	21	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 18, 19, 21, 22, 23, 24]
CCC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NC4=CC=C(Cl)C=C4	CCc1nc(Nc2ccc(Cl)cc2)c2cnn(c3ccccc3)c2n1	21	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 18, 19, 20, 21, 23, 24]
CCC1=C(NC2=C3C=NN(C4=CC=CC=C4)C3=NC(=N2)CC)C(=CC=C1)CC	CCc1cccc(CC)c1Nc1nc(CC)nc2n(c3ccccc3)ncc12	21	[2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 22, 23, 24, 25]
CCC1=C(NC2=C3C=NN(C4=CC=CC=C4)C3=NC(=N2)C)C(=CC=C1)CC	CCc1cccc(CC)c1Nc1nc(C)nc2n(c3ccccc3)ncc12	21	[2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 21, 22, 23, 24]
CSC1=C2C=NN(C3=CC=CC=C3)C2=NC(=N1)C	CSc1nc(C)nc2n(c3ccccc3)ncc12	15	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
CCSC1=C2C=NN(C3=CC=CC=C3)C2=NC(=N1)C	CCSc1nc(C)nc2n(c3ccccc3)ncc12	15	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
CN1N=C(C)C(=C1N)C#N	Cn1nc(C)c(C#N)c1N	5	[1, 2, 3, 5, 6]
CCC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NC4=CC(=CC=C4)Cl	CCc1nc(Nc2cc(Cl)ccc2)c2cnn(c3ccccc3)c2n1	21	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23]
CCC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NC4=CC=C(C)C=C4	CCc1nc(Nc2ccc(C)cc2)c2cnn(c3ccccc3)c2n1	21	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 18, 19, 20, 21, 23, 24]
CC1=NN(CCO)C(=C1C#N)N	Cc1nn(CCO)c(N)c1C#N	5	[1, 2, 3, 7, 8]
CCC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NC4=C(Cl)C=CC(=C4)Cl	CCc1nc(Nc2cc(Cl)ccc2Cl)c2cnn(c3ccccc3)c2n1	21	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 18, 19, 21, 22, 23, 24]
CN(C)C1=NC(=C2C=NN(C)C2=N1)N(C)C	CN(C)c1nc(N(C)C)c2cnn(C)c2n1	9	[3, 4, 5, 6, 7, 8, 9, 11, 12]
CN1N=CC2=C1N=C(NC3=CC=CC=C3)N=C2NC4=CC=CC=C4	Cn1ncc2c(Nc3ccccc3)nc(Nc3ccccc3)nc12	21	[1, 2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23]
NC1=NC=NC2=C1C=NN2CCO	Nc1ncnc2n(CCO)ncc12	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CCCCNC1=C2C=NN(C3=CC=C(C=C3)[N+]([O-])=O)C2=NC(=N1)C	CCCCNc1nc(C)nc2n(c3ccc([N+](=O)[O-])cc3)ncc12	15	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 19, 20, 21, 22]
CC1=CC=C(C=C1)S(=O)(=O)O[CH]2COCO[CH]2[CH](OS(=O)(=O)C3=CC=C(C)C=C3)[CH]4OCOC[CH]4OS(=O)(=O)C5=CC=C(C)C=C5	Cc1ccc(S(=O)(=O)OC2COCOC2C(OS(=O)(=O)c2ccc(C)cc2)C2OCOCC2OS(=O)(=O)c2ccc(C)cc2)cc1	18	[1, 2, 3, 4, 5, 6, 25, 26, 27, 28, 30, 31, 44, 45, 46, 47, 49, 50]
CC(=O)OC[CH]1O[CH](OC2=C(C)C=CC=C2)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O	CC(=O)OCC1OC(Oc2c(C)cccc2)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C	6	[11, 12, 14, 15, 16, 17]
CO[CH]1COCO[CH]1[CH](OC)[CH]2OCOC[CH]2OC	COC1COCOC1C(OC)C1OCOCC1OC	0	[]
C[CH](OC(=O)C1=CC=CC=C1)[CH](OC(=O)C2=CC=CC=C2)[CH](OC(=O)C3=CC=CC=C3)[CH](COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5	CC(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(COC(=O)c1ccccc1)OC(=O)c1ccccc1	30	[6, 7, 8, 9, 10, 11, 17, 18, 19, 20, 21, 22, 28, 29, 30, 31, 32, 33, 40, 41, 42, 43, 44, 45, 49, 50, 51, 52, 53, 54]
CC(=O)OC[CH]1O[CH](O[CH]2[CH]3CO[CH](O3)[CH]4OC(C)(C)O[CH]24)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O	CC(=O)OCC1C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC2C3C(C4OCC2O4)OC(C)(C)O3)O1	0	[]
CC(=O)OC[CH]1O[CH](OC[CH]2O[CH](O[CH](C#N)C3=CC=CC=C3)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O	CC(=O)OCC1OC(OCC2OC(OC(C#N)c3ccccc3)C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C	6	[22, 23, 24, 25, 26, 27]
OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)CO	OCC(O)C(O)C(O)C(O)C(O)CO	0	[]
CC(=O)OC[CH]1O[CH](O[CH]([CH](COC(C)=O)OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O	CC(=O)OCC(OC(=O)C)C(C(OC1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C(COC(=O)C)OC(=O)C)OC(=O)C	0	[]
CO[C]1(CO)OC[CH](O)[CH](O)[CH]1O	COC1(CO)OCC(O)C(O)C1O	0	[]
COC[CH]1O[CH](O[C]2(COC)O[CH](COC)[CH](OC)[CH]2OC)[CH](OC)[CH](OC)[CH]1OC	COCC1OC(OC2(COC)OC(COC)C(OC)C2OC)C(OC)C(OC)C1OC	0	[]
O=C(O[CH]1CO[CH](O[CH]1[CH](OC(=O)C2=CC=CC=C2)[CH]3O[CH](OC[CH]3OC(=O)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7	O=C(OC1COC(c2ccccc2)OC1C(OC(=O)c1ccccc1)C1OC(c2ccccc2)OCC1OC(=O)c1ccccc1)c1ccccc1	30	[17, 18, 19, 20, 21, 22, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58]
OC[CH](O)[CH](O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O	OCC(O)C(C1OC(O)C(O)C(O)C1O)O	0	[]
OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)CO	OCC(O)C(O)C(O)C(C(O)C(O)CO)O	0	[]
CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O	CC(=O)OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(COC(=O)C)OC(=O)C	0	[]
CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O	CC(=O)OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(COC(=O)C)OC(=O)C	0	[]
CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O	CC(=O)OCC(OC(=O)C)C(OC(=O)C)C(COC(=O)C)OC(=O)C	0	[]
CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O	CC(=O)OCC(OC(=O)C)C(OC(=O)C)C(COC(=O)C)OC(=O)C	0	[]
CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O	CC(=O)OCC(OC(=O)C)C(OC(=O)C)C(COC(=O)C)OC(=O)C	0	[]
CC1(C)O[CH]2O[CH](COC(=O)C3=CC=CC=C3)[CH](OC(=O)C4=CC=CC=C4)[CH](OC(=O)C5=CC=CC=C5)[CH]2O1	CC1(C)OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2O1	18	[13, 14, 15, 16, 17, 18, 24, 25, 26, 27, 28, 29, 35, 36, 37, 38, 39, 40]
OC[CH](O)[CH](O)[CH](O)[CH]1OC(=O)[CH](O)[CH]1O	OCC(O)C(C(C1OC(=O)C(O)C1O)O)O	0	[]
CO[CH]1O[CH]([CH](O)[CH](O)CO)[CH](O)[CH](O)[CH]1O	COC1OC(C(C(CO)O)O)C(O)C(O)C1O	0	[]
CC(=O)OC[CH]1O[CH](O[CH]2[CH](COC(C)=O)O[CH](SC3=CC=CC=C3)[CH](OC(C)=O)[CH]2OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O	CC(=O)OCC1OC(OC2C(COC(=O)C)OC(Sc3ccccc3)C(OC(=O)C)C2OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C	6	[24, 25, 26, 27, 28, 29]
CO[CH]1O[CH]2CO[CH](O[CH]2[CH](O)[CH]1O)C3=CC=CC=C3	COC1OC2COC(c3ccccc3)OC2C(O)C1O	6	[20, 21, 22, 23, 24, 25]
CC(=O)O[CH]1CO[CH](O[CH]1[CH](OC(C)=O)[CH]2O[CH](OC[CH]2OC(C)=O)C3=CC=CC=C3)C4=CC=CC=C4	CC(=O)OC1COC(c2ccccc2)OC1C(OC(=O)C)C1OC(c2ccccc2)OCC1OC(=O)C	12	[32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43]
OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C(=O)NNC1=CC=CC=C1	OCC(O)C(O)C(O)C(O)C(C(C(O)C(=O)NNc1ccccc1)O)O	6	[27, 28, 29, 30, 31, 32]
OC[CH](O)[CH](O)[CH](O)[CH]1OC(=O)[CH](O)[CH]1O	OCC(O)C(C(C1OC(=O)C(O)C1O)O)O	0	[]
OC[CH](O)[CH](O)[CH](O)C(O)=O	OCC(C(C(C(=O)O)O)O)O	0	[]
CC(=O)OC[CH]1OC=C[CH](OC(C)=O)[CH]1O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O	CC(=O)OCC1OC=CC(OC(=O)C)C1OC1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C	0	[]
OC[CH](O)[CH](O)[CH](O)C(=O)NNC1=CC=CC=C1	OCC(O)C(O)C(O)C(=O)NNc1ccccc1	6	[15, 16, 17, 18, 19, 20]
OC[CH]1OC=C[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O	OCC1OC(OC2C(O)C=COC2CO)C(O)C(O)C1O	0	[]
CC(=O)OC[CH]1O[CH](OC[CH]2O[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O	CC(=O)OCC1OC(OCC2OC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C	0	[]
CC(=O)OC[CH]1O[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O	CC(=O)OCC1C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC2C(COC(=O)C)OC(OC(=O)C)C(OC(=O)C)C2OC(=O)C)O1	0	[]
CCSC(SCC)[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O	CCSC(C(C(C(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)SCC	0	[]
NC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO	NC(=O)C(O)C(O)C(C(CO)O)O	0	[]
O[CH](COC(=O)C1=CC=CC=C1)[CH](O)[CH](O)[CH](O)COC(=O)C2=CC=CC=C2	OC(COC(=O)c1ccccc1)C(O)C(O)C(O)COC(=O)c1ccccc1	12	[7, 8, 9, 10, 11, 12, 26, 27, 28, 29, 30, 31]
OCC(=O)[CH](O)[CH](O)[CH](O)C(O)=O	OCC(=O)C(O)C(O)C(O)C(=O)O	0	[]
CC(=O)OC[CH]1O[CH](O[C]2(COC(C)=O)O[CH](COC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O	CC(=O)OCC1OC(OC2(COC(=O)C)OC(COC(=O)C)C(OC(=O)C)C2OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C	0	[]
CC(=O)OC[CH]1O[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O	CC(=O)OCC1C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC2C(COC(=O)C)OC(OC(=O)C)C(OC(=O)C)C2OC(=O)C)O1	0	[]
CC1(C)O[CH]2O[CH]([CH](O)CO)[CH](O)[CH]2O1	OCC(O)C1OC2OC(C)(C)OC2C1O	0	[]
OC1=C2C=CC(=CC2=CC(=C1)S(O)(=O)=O)NC3=CC4=CC(=CC(=C4C=C3)O)S(O)(=O)=O	Oc1cc(S(=O)(=O)O)cc2cc(Nc3ccc4c(O)cc(S(=O)(=O)O)cc4c3)ccc12	20	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
OC1=C2C=CC(=CC2=CC(=C1)S(O)(=O)=O)NC(=O)NC3=CC4=C(C=C3)C(=CC(=C4)S(O)(=O)=O)O	Oc1cc(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c(O)cc(S(=O)(=O)O)cc4c3)ccc12	20	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28]
CC(=O)NC1=CC(=CC=C1)N	CC(=O)Nc1cccc(N)c1	6	[4, 5, 6, 7, 8, 9]
CC(=O)NC1=CC=C(C=O)C=C1	CC(=O)Nc1ccc(C=O)cc1	6	[4, 5, 6, 7, 10, 11]
ClC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O	Clc1ccc2C(=O)c3ccccc3C(=O)c2c1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
CC1=C(N)C=CC(=C1)N.OS(O)(=O)=O	Cc1cc(N)ccc1N.OS(=O)(=O)O	6	[1, 2, 4, 5, 6, 7]
OC1=CC2=C(C=C1)C=CC(=C2)S(O)(=O)=O	Oc1ccc2ccc(S(=O)(=O)O)cc2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CC(=O)NC1=CC(=C(NC(C)=O)C=C1)[N+]([O-])=O	CC(=O)Nc1ccc(NC(=O)C)c([N+](=O)[O-])c1	6	[4, 5, 6, 7, 12, 13]
COC1=C(Cl)C=C(N)C=C1	COc1ccc(N)cc1Cl	6	[2, 3, 5, 6, 8, 9]
ClC(=O)C=CC(Cl)=O	ClC(=O)C=CC(=O)Cl	0	[]
CCOC(=O)C1=C2C=C(OC)C=CC2=NC(=C1)Cl	CCOC(=O)c1cc(Cl)nc2ccc(OC)cc12	10	[5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
CCOC(=O)C1=C2C=C(OC)C=CC2=NC=C1	CCOC(=O)c1ccnc2ccc(OC)cc12	10	[5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
CCCC[CH](CC)COC(=O)CCl	CCCCC(CC)COC(=O)CCl	0	[]
C[CH](Cl)C(Cl)(Cl)[CH](O)NC(=O)CCl	CC(Cl)C(Cl)(Cl)C(O)NC(=O)CCl	0	[]
CCCCCCC(=O)N[CH](O)C(Cl)(Cl)[CH](C)Cl	CCCCCCC(=O)NC(O)C(Cl)(Cl)C(C)Cl	0	[]
CCCCOC(=O)CI	CCCCOC(=O)CI	0	[]
CCCCCCCCCOC(=O)CI	CCCCCCCCCOC(=O)CI	0	[]
CCCCCCNC(=O)CI	CCCCCCNC(=O)CI	0	[]
CCCCOC(=O)CSC#N	CCCCOC(=O)CSC#N	0	[]
CCCCCCCOC(=O)CSC#N	CCCCCCCOC(=O)CSC#N	0	[]
CCCCCCCCCCCCOC(=O)CSC#N	CCCCCCCCCCCCOC(=O)CSC#N	0	[]
CCCCCCOC(=O)[CH](C)SC#N	CCCCCCOC(=O)C(C)SC#N	0	[]
CCN(CC)C(S)=S	CCN(CC)C(=S)S	0	[]
CCCCCCCCCCNC(=O)CBr	CCCCCCCCCCNC(=O)CBr	0	[]
CC[CH](C)N([CH](C)CC)C(=O)[CH](C)Br	CCC(C)N(C(=O)C(Br)C)C(C)CC	0	[]
CCC(CC)CNC(=O)[CH](C)Br	CCC(CC)CNC(=O)C(C)Br	0	[]
CCCCCCCNC(=O)[CH](C)Br	CCCCCCCNC(=O)C(C)Br	0	[]
CNC(=O)CCl	CNC(=O)CCl	0	[]
CCN(CC)C(=O)CCl	CCN(CC)C(=O)CCl	0	[]
CNC(=O)C(Cl)Cl	CNC(=O)C(Cl)Cl	0	[]
CCCCNC(=O)C(Cl)Cl	CCCCNC(=O)C(Cl)Cl	0	[]
N#CSCC1=CC=CC=C1	N#CSCc1ccccc1	6	[4, 5, 6, 7, 8, 9]
[O-][N+](=O)C1=CC=C(OC(=O)OC2=CC=C(C=C2)[N+]([O-])=O)C=C1	[O-][N+](=O)c1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	12	[3, 4, 5, 6, 11, 12, 13, 14, 15, 16, 20, 21]
[O-][N+](=O)C1=CC=C(Cl)C(=C1)OC(=O)OC2=CC(=CC=C2Cl)[N+]([O-])=O	[O-][N+](=O)c1ccc(Cl)c(OC(=O)Oc2cc([N+](=O)[O-])ccc2Cl)c1	12	[3, 4, 5, 6, 8, 9, 14, 15, 16, 17, 18, 19]
BrC1=CC(=C(OC[CH]2CO2)C(=C1)Br)Br	Brc1cc(Br)c(OCC2CO2)c(Br)c1	6	[1, 2, 3, 4, 11, 12]
[O-][N+](=O)C1=CC=C(OC[CH]2CO2)C=C1	[O-][N+](=O)c1ccc(OCC2CO2)cc1	6	[3, 4, 5, 6, 13, 14]
[O-][N+](=O)C1=C(OC[CH]2CO2)C=CC=C1	[O-][N+](=O)c1c(OCC2CO2)cccc1	6	[3, 4, 11, 12, 13, 14]
BrC1=CC2=C(OC3=CC=CC=C23)C=C1	Brc1ccc2oc3ccccc3c2c1	13	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
CCCCCCCC[N+]12CN3CN(CN(C3)C1)C2	CCCCCCCC[N+]12CN3CN(C1)CN(C2)C3	0	[]
CCOC(=O)C1=CC2=C3C=CC=CC3=CC=C2C=C1	CCOC(=O)c1ccc2c(c1)c1ccccc1cc2	14	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
OC(=O)C=CC=CC1=CC=C(Cl)C=C1	OC(=O)C=CC=Cc1ccc(Cl)cc1	6	[7, 8, 9, 10, 12, 13]
CN1N(C2=CC=CC=C2)C(=O)C(=C1C)N	Cn1c(C)c(N)c(=O)n1c1ccccc1	11	[1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12]
NC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)NC3=CC4=CC(=CC(=C4C=C3)O)S(O)(=O)=O	Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3cc4cc(S(=O)(=O)O)cc(O)c4cc3)cc2)cc1	22	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28]
NC1=CC=C(C=C1)C(=O)NC2=CC3=CC(=CC(=C3C=C2)O)S(O)(=O)=O	Nc1ccc(C(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)cc1	16	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
NC1=CC=CC(=C1)C(=O)NC2=CC3=CC(=CC(=C3C=C2)O)S(O)(=O)=O	Nc1cccc(C(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)c1	16	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
OC1=C2C=C(NC3=CC=CC=C3)C=CC2=C(C=C1)S(O)(=O)=O	Oc1ccc(S(=O)(=O)O)c2ccc(Nc3ccccc3)cc12	16	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
OC1=C2C=CC(=CC2=CC(=C1)S(O)(=O)=O)NC3=CC=CC=C3	Oc1cc(S(=O)(=O)O)cc2cc(Nc3ccccc3)ccc12	16	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 16, 17, 18, 19, 20, 21]
OS(=O)(=O)C1=C2C(=CC=CC2=CC=C1)NC3=CC=CC=C3	OS(=O)(=O)c1c2c(Nc3ccccc3)cccc2ccc1	16	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 15, 16, 17, 18, 19, 20]
CC(=O)NC(=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O	CC(=O)NC(=O)C(OC(=O)C)C(OC(=O)C)C(C(C(C(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	0	[]
CC(=O)OC[CH](OC(C)=O)[CH]1OC(O[CH]([CH](COC(C)=O)OC(C)=O)C1OC(C)=O)C2=CC=CC=C2	CC(=O)OCC(OC(=O)C)C1C(OC(=O)C)C(C(COC(=O)C)OC(=O)C)OC(c2ccccc2)O1	6	[34, 35, 36, 37, 38, 39]
OC[CH](O)[CH]1OC(O[CH]([CH](O)CO)C1O)C2=CC=CC=C2	OCC(O)C1OC(c2ccccc2)OC(C(O)CO)C1O	6	[19, 20, 21, 22, 23, 24]
O[CH]1CO[CH](O[CH]1[CH](O)[CH]2O[CH](OC[CH]2O)C3=CC=CC=C3)C4=CC=CC=C4	OC1COC(c2ccccc2)OC1C(O)C1OC(c2ccccc2)OCC1O	12	[23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34]
OC[CH](O)[CH]1OCO[CH]([CH](O)CO)[CH]1O	OCC(O)C1OCOC(C(O)CO)C1O	0	[]
O[CH]([CH](O)[CH](O)C1=NC2=CC=CC=C2N1)[CH](O)C3=NC4=CC=CC=C4N3	OC(c1[nH]c2ccccc2n1)C(O)C(O)C(O)c1[nH]c2ccccc2n1	18	[9, 10, 11, 12, 13, 14, 15, 16, 17, 21, 22, 23, 24, 25, 26, 27, 28, 29]
C1O[CH](O[CH]1[CH]2O[CH](O[CH]3CO[CH](O[CH]23)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6	c1ccc(C2OCC(C3OC(c4ccccc4)OC4COC(c5ccccc5)OC34)O2)cc1	18	[22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39]
CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH]1O[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O.CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH]2O[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O	CC(=O)OCC(OC(=O)C)C(OC(=O)C)C1OC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C.CC(=O)OCC(OC(=O)C)C(OC(=O)C)C1OC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C	0	[]
CC(=O)O[CH]1CO[CH](OC2=C(Br)C=C(Br)C=C2Br)[CH](OC(C)=O)[CH]1OC(C)=O	CC(=O)OC1COC(Oc2c(Br)cc(Br)cc2Br)C(OC(=O)C)C1OC(=O)C	6	[11, 12, 14, 15, 17, 18]
CC(C)(O)O.CC1(O)C(O)C(O)C1(O)CO	OCC1(O)C(C)(O)C(O)C1O.CC(C)(O)O	0	[]
O[CH]1COCO[CH]1[CH](O)[CH]2OCOC[CH]2O	OC1COCOC1C(O)C1OCOCC1O	0	[]
N=C(NC1=C2C=CC=CC2=C3C=CC=CC3=C1)NC4=C5C=CC=CC5=C6C=CC=CC6=C4	N=C(Nc1cc2ccccc2c2ccccc12)Nc1cc2ccccc2c2ccccc12	28	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]
OC1=CC=C2C=CC3=C(C=CC=C3)C2=C1C=O	Oc1ccc2c(c1C=O)c1ccccc1cc2	14	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
NNC(=O)CCC1=CC2=C3C=CC=CC3=CC=C2C=C1	NNC(=O)CCc1cc2c(cc1)ccc1ccccc21	14	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
CCN(CC)C[CH](O)C1=CC2=C3C=C(O)C=CC3=CC=C2C=C1	CCN(CC)CC(O)c1ccc2ccc3ccc(O)cc3c2c1	14	[9, 10, 11, 12, 13, 14, 16, 17, 18, 19, 20, 21, 22, 23]
OC(=O)C=CC1=C(Cl)C=CC=C1Cl	OC(=O)C=Cc1c(Cl)cccc1Cl	6	[5, 6, 8, 9, 10, 11]
CCOC(=O)CCC(=O)C1=C2C=CC=CC2=C(OC)C=C1	CCOC(=O)CCC(=O)c1ccc(OC)c2ccccc12	10	[9, 10, 11, 12, 13, 14, 15, 16, 19, 20]
CCCCCCCCCNCCCCCCCCC	CCCCCCCCCNCCCCCCCCC	0	[]
CCCCCCCCNCCCCCCCC	CCCCCCCCNCCCCCCCC	0	[]
NC1=CC2=C3C=CC=CC3=CC=C2C=C1	Nc1cc2c(cc1)ccc1ccccc21	14	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CC(C)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2	Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1	12	[3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 15, 16]
CCCCCCCCN(CCO)CCCCCCCC	CCCCCCCCN(CCO)CCCCCCCC	0	[]
C[CH](C1=CC=CC=C1)C2=C(O)C=CC=C2	CC(c1ccccc1)c1c(O)cccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 12, 13, 14, 15]
C[CH](C1=CC=CC=C1)C2=C(O)C=CC(=C2)C	Cc1ccc(O)c(C(C)c2ccccc2)c1	12	[3, 4, 5, 6, 7, 8, 9, 10, 12, 13, 14, 15]
CN(C)C(=S)SSC(=S)N(C)C	CN(C)C(=S)SSC(=S)N(C)C	0	[]
CC1=CC=CC(=C1O)C(O)=O	Cc1cccc(C(=O)O)c1O	6	[1, 2, 3, 4, 5, 6]
CCCCCCCCCC(=O)CCCCCCCCC	CCCCCCCCCC(=O)CCCCCCCCC	0	[]
CC(=O)NC1=CC=C(C=O)C=C1	CC(=O)Nc1ccc(C=O)cc1	6	[4, 5, 6, 7, 10, 11]
CCC(C)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2	CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1	12	[4, 5, 6, 7, 9, 10, 11, 12, 13, 14, 16, 17]
COC(=O)C1=CC2=C3C=CC=CC3=CC=C2C=C1	COC(=O)c1cc2c(cc1)ccc1ccccc21	14	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
OS(=O)(=O)C1=CC2=C3C=CC=CC3=CC=C2C=C1	OS(=O)(=O)c1cc2c(ccc3ccccc23)cc1	14	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
OC(=O)C=CC=CC1=CC=CC=C1	OC(=O)C=CC=Cc1ccccc1	6	[7, 8, 9, 10, 11, 12]
CC(=O)OC1=CC2=C3C=C(C=CC3=CC=C2C=C1)C(C)=O	CC(=O)Oc1ccc2ccc3ccc(C(=O)C)cc3c2c1	14	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
NC1=CC=C(C=C1)C=CC(O)=O	Nc1ccc(C=CC(=O)O)cc1	6	[1, 2, 3, 4, 5, 6]
NCCC1=CC2=C3C=CC=CC3=CC=C2C=C1	NCCc1cc2c(cc1)ccc1ccccc21	14	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
CC1=CC2=C(C=C1)N=C(C)C=C2	Cc1ccc2nc(C)ccc2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 10, 11]
CCOC1=C(C=O)C=CC=C1	CCOc1ccccc1C=O	6	[3, 4, 7, 8, 9, 10]
CN(C)C1=C(C)C=CC=C1	CN(C)c1ccccc1C	6	[3, 4, 6, 7, 8, 9]
CN(C)C1=CC=C(C)C=C1	CN(C)c1ccc(C)cc1	6	[3, 4, 5, 6, 8, 9]
[O-][N+](=O)C1=CC(=C(NC2=C(C=C(C=C2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C(=C1)[N+]([O-])=O)[N+]([O-])=O	[O-][N+](=O)c1cc([N+](=O)[O-])c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	12	[3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 23, 24]
BrC1=CC=C(OC2=CC=C(Br)C=C2)C=C1	Brc1ccc(Oc2ccc(Br)cc2)cc1	12	[1, 2, 3, 4, 6, 7, 8, 9, 11, 12, 13, 14]
CN(C)C1=CC=CC(=C1)C	CN(C)c1cccc(C)c1	6	[3, 4, 5, 6, 7, 8]
CC1=NC2=C(C=CC=C2)N=C1C	Cc1nc2ccccc2nc1C	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
OCC#N	OCC#N	0	[]
C[CH]1C=C(C)C[CH]([CH]1C(O)=O)C(O)=O	CC1=CC(C)C(C(=O)O)C(C(=O)O)C1	0	[]
CCCCCCCCCCCCCCCCCCOC(=O)OCCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCOC(=O)OCCCCCCCCCCCCCCCCCC	0	[]
OS(=O)(=O)C1=C(C=CC2=C(C=C(C=C2)[N+]([O-])=O)S(O)(=O)=O)C=CC(=C1)[N+]([O-])=O	[O-][N+](=O)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1	12	[4, 5, 8, 9, 10, 11, 12, 13, 21, 22, 23, 24]
CCOC(=O)CC(=C)C(=O)OCC	CCOC(=O)CC(=C)C(=O)OCC	0	[]
CC1=CC(=C(C=C1)C(=O)CCl)C	Cc1ccc(C(=O)CCl)c(C)c1	6	[1, 2, 3, 4, 5, 6]
[O-][N+](=NC1=CC=CC=C1)C2=CC=CC=C2	[O-][N+](=Nc1ccccc1)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CC1=C(C=CC=C1)N=NC2=CC(=C(N)C=C2)C	Cc1ccccc1N=Nc1ccc(N)c(C)c1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 14, 15]
CC(=O)OC(OC(C)=O)C1=C(OC(C)=O)C(=CC(=C1)Br)Br	CC(=O)OC(OC(=O)C)c1cc(Br)cc(Br)c1OC(=O)C	6	[9, 10, 15, 16, 17, 18]
CN(C)C1=CC(=C(CC2=C(Cl)C=C(C=C2N)N(C)C)C(=C1)N)Cl	CN(C)c1cc(N)c(Cc2c(N)cc(N(C)C)cc2Cl)c(Cl)c1	12	[3, 4, 5, 6, 8, 9, 11, 12, 13, 14, 19, 20]
CNC1=CC=C(NC)C=C1.OC(=O)C(O)=O	CNc1ccc(NC)cc1.OC(=O)C(=O)O	6	[2, 3, 4, 5, 8, 9]
O=CNC1=C(C=CC=C1)C2=CC=CC=C2	O=CNc1ccccc1c1ccccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CCCCCCCCCC(C)(C)SCCOCCOCCOCCOCCOCCOCCOCCOCCO	CCCCCCCCCC(C)(C)SCCOCCOCCOCCOCCOCCOCCOCCOCCO	0	[]
CCOC1=CC(=CC=C1O)C=O	CCOc1cc(C=O)ccc1O	6	[3, 4, 5, 6, 7, 8]
CCCCCCCCCCCC#N	CCCCCCCCCCCC#N	0	[]
CCN(CC1=CC=CC=C1)C2=CC=CC=C2	CCN(Cc1ccccc1)c1ccccc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
OC1=CC=C(C=C1)S(=O)C2=CC=C(O)C=C2	Oc1ccc(S(=O)c2ccc(O)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 14, 15]
CC1=CC=C(C=C1)C(=O)C2=CC=C(C)C=C2	Cc1ccc(C(=O)c2ccc(C)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 14, 15]
CC(C)NC(C)C	CC(C)NC(C)C	0	[]
CCOC1=C(O)C=CC=C1	CCOc1ccccc1O	6	[3, 4, 6, 7, 8, 9]
OC1=C2N=CC=CC2=C(Br)C=C1Br	Oc1c(Br)cc(Br)c2cccnc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 10, 11]
CCOCCOC(=O)CCCCCCCCC(=O)OCCOCC	CCOCCOC(=O)CCCCCCCCC(=O)OCCOCC	0	[]
NC(=O)CC(O)=O	NC(=O)CC(=O)O	0	[]
CCC(CC)C1=CC=[N+](C=C1)[Cu](SC#N)(SC#N)[N+]2=CC=C(C=C2)C(CC)CC	CCC(CC)c1cc[n+]([Cu](SC#N)(SC#N)[n+]2ccc(C(CC)CC)cc2)cc1	12	[5, 6, 7, 8, 9, 10, 18, 19, 20, 21, 22, 23]
CCC(CC)C1=CC=[N+](C=C1)[Cu](SC#N)(SC#N)[N+]2=CC=C(C=C2)C(CC)CC	CCC(CC)c1cc[n+]([Cu](SC#N)(SC#N)[n+]2ccc(C(CC)CC)cc2)cc1	12	[5, 6, 7, 8, 9, 10, 18, 19, 20, 21, 22, 23]
SC#N.C1=CC=[N+](C=C1)[Zn++]([N+]2=CC=CC=C2)([N+]3=CC=CC=C3)[N+]4=CC=CC=C4	SC#N.c1cc[n+]([Zn+2]([n+]2ccccc2)([n+]2ccccc2)[n+]2ccccc2)cc1	24	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27]
CCC1=CC=[N+](C=C1)[Mn](SC#N)(SC#N)([N+]2=CC=C(CC)C=C2)([N+]3=CC=C(CC)C=C3)[N+]4=CC=C(CC)C=C4	CCc1cc[n+]([Mn](SC#N)(SC#N)([n+]2ccc(CC)cc2)([n+]2ccc(CC)cc2)[n+]2ccc(CC)cc2)cc1	24	[2, 3, 4, 5, 6, 7, 15, 16, 17, 18, 21, 22, 23, 24, 25, 26, 29, 30, 31, 32, 33, 34, 37, 38]
N#CS[Mn](SC#N)([N+]1=CC=CC=C1)([N+]2=CC=CC=C2)([N+]3=CC=CC=C3)[N+]4=CC=CC=C4	N#CS[Mn](SC#N)([n+]1ccccc1)([n+]1ccccc1)([n+]1ccccc1)[n+]1ccccc1	24	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30]
CC1=CC=[N+](C=C1)[Ni](SC#N)(SC#N)([N+]2=CC=C(C)C=C2)([N+]3=CC=C(C)C=C3)[N+]4=CC=C(C)C=C4	N#CS[Ni](SC#N)([n+]1ccc(C)cc1)([n+]1ccc(C)cc1)([n+]1ccc(C)cc1)[n+]1ccc(C)cc1	24	[1, 2, 3, 4, 5, 6, 14, 15, 16, 17, 19, 20, 21, 22, 23, 24, 26, 27, 28, 29, 30, 31, 33, 34]
Cl[Cu](Cl)([N+]1=C2C=CC=CC2=CC=C1)[N+]3=C4C=CC=CC4=CC=C3	Cl[Cu](Cl)([n+]1cccc2ccccc12)[n+]1cccc2ccccc12	20	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
CCC1=CC=[N+](C=C1)[Cu](SC#N)(SC#N)[N+]2=CC=C(CC)C=C2	CCc1cc[n+]([Cu](SC#N)(SC#N)[n+]2ccc(CC)cc2)cc1	12	[2, 3, 4, 5, 6, 7, 15, 16, 17, 18, 21, 22]
N#CS[Co](SC#N)([N+]1=CC=CC=C1)([N+]2=CC=CC=C2)([N+]3=CC=CC=C3)[N+]4=CC=CC=C4	N#CS[Co](SC#N)([n+]1ccccc1)([n+]1ccccc1)([n+]1ccccc1)[n+]1ccccc1	24	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30]
CC1=CC=[N+](C=C1)[Mn](SC#N)(SC#N)([N+]2=CC=C(C)C=C2)([N+]3=CC=C(C)C=C3)[N+]4=CC=C(C)C=C4	N#CS[Mn](SC#N)([n+]1ccc(C)cc1)([n+]1ccc(C)cc1)([n+]1ccc(C)cc1)[n+]1ccc(C)cc1	24	[1, 2, 3, 4, 5, 6, 14, 15, 16, 17, 19, 20, 21, 22, 23, 24, 26, 27, 28, 29, 30, 31, 33, 34]
CCC1=CC=[N+](C=C1)[Cd](SC#N)(SC#N)[N+]2=CC=C(CC)C=C2	CCc1cc[n+]([Cd](SC#N)(SC#N)[n+]2ccc(CC)cc2)cc1	12	[2, 3, 4, 5, 6, 7, 15, 16, 17, 18, 21, 22]
CCCC1=CC=[N+](C=C1)[Zn++]([N+]2=CC=C(CCC)C=C2)([N+]3=CC=C(CCC)C=C3)[N+]4=CC=C(CCC)C=C4.SC#N	CCCc1cc[n+]([Zn+2]([n+]2ccc(CCC)cc2)([n+]2ccc(CCC)cc2)[n+]2ccc(CCC)cc2)cc1.SC#N	24	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 17, 18, 19, 20, 21, 22, 26, 27, 28, 29, 30, 31, 35, 36]
CCC(CC)C1=CC=[N+](C=C1)[Mn+3]([SH+]C#N)([SH+]C#N)([N+]2=CC=C(C=C2)C(CC)CC)([N+]3=CC=C(C=C3)C(CC)CC)[N+]4=CC=C(C=C4)C(CC)CC.SC#N	CCC(CC)c1cc[n+]([Mn+3]([SH+]C#N)([SH+]C#N)([n+]2ccc(C(CC)CC)cc2)([n+]2ccc(C(CC)CC)cc2)[n+]2ccc(C(CC)CC)cc2)cc1.N#CS	24	[5, 6, 7, 8, 9, 10, 20, 21, 22, 23, 24, 25, 31, 32, 33, 34, 35, 36, 42, 43, 44, 45, 46, 47]
CC1=[N+](C=CC=C1)[Cu](Cl)(Cl)[N+]2=C(C)C=CC=C2	Cc1cccc[n+]1[Cu](Cl)(Cl)[n+]1ccccc1C	12	[1, 2, 3, 4, 5, 6, 10, 11, 13, 14, 15, 16]
CC1=CC=[N+](C=C1)[Cd](SC#N)(SC#N)[N+]2=CC=C(C)C=C2	N#CS[Cd](SC#N)([n+]1ccc(C)cc1)[n+]1ccc(C)cc1	12	[1, 2, 3, 4, 5, 6, 14, 15, 16, 17, 19, 20]
CC1=CC=[N+](C=C1)[Cu](SC#N)(SC#N)[N+]2=CC=C(C)C=C2	N#CS[Cu](SC#N)([n+]1ccc(C)cc1)[n+]1ccc(C)cc1	12	[1, 2, 3, 4, 5, 6, 14, 15, 16, 17, 19, 20]
CCCCCC1=CC=[N+](C=C1)[Cu](Cl)(Cl)[N+]2=CC=C(CCCCC)C=C2	CCCCCc1cc[n+]([Cu](Cl)(Cl)[n+]2ccc(CCCCC)cc2)cc1	12	[5, 6, 7, 8, 9, 10, 14, 15, 16, 17, 23, 24]
CC1=CC=[N+](C=C1)[Zn++]([N+]2=CC=C(C)C=C2)([N+]3=CC=C(C)C=C3)[N+]4=CC=C(C)C=C4.SC#N	Cc1cc[n+]([Zn+2]([n+]2ccc(C)cc2)([n+]2ccc(C)cc2)[n+]2ccc(C)cc2)cc1.SC#N	24	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 13, 14, 15, 16, 17, 18, 20, 21, 22, 23, 24, 25, 27, 28]
CCC(CC)C1=CC=[N+](C=C1)[Cu](Cl)(Cl)[N+]2=CC=C(C=C2)C(CC)CC	CCC(CC)c1cc[n+]([Cu](Cl)(Cl)[n+]2ccc(C(CC)CC)cc2)cc1	12	[5, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19]
CC1=[N+](C=CC=C1)[Co](SC#N)(SC#N)([N+]2=C(C)C=CC=C2)([N+]3=C(C)C=CC=C3)[N+]4=C(C)C=CC=C4	N#CS[Co](SC#N)([n+]1ccccc1C)([n+]1ccccc1C)([n+]1ccccc1C)[n+]1ccccc1C	24	[1, 2, 3, 4, 5, 6, 14, 15, 17, 18, 19, 20, 21, 22, 24, 25, 26, 27, 28, 29, 31, 32, 33, 34]
N#CS[Cu](SC#N)([N+]1=C2C=CC=CC2=CC=C1)[N+]3=C4C=CC=CC4=CC=C3	N#CS[Cu](SC#N)([n+]1cccc2ccccc12)[n+]1cccc2ccccc12	20	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
C1CN[Cr]23(N1)(NCCN2)NCCN3	C1CN[Cr]23(N1)(NCCN2)NCCN3	0	[]
N#CS[Cd](SC#N)([N+]1=CC=CC=C1)[N+]2=CC=CC=C2	N#CS[Cd](SC#N)([n+]1ccccc1)[n+]1ccccc1	12	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CCCCCC1=CC=[N+](C=C1)[Ni](SC#N)(SC#N)([N+]2=CC=C(CCCCC)C=C2)([N+]3=CC=C(CCCCC)C=C3)[N+]4=CC=C(CCCCC)C=C4	CCCCCc1cc[n+]([Ni](SC#N)(SC#N)([n+]2ccc(CCCCC)cc2)([n+]2ccc(CCCCC)cc2)[n+]2ccc(CCCCC)cc2)cc1	24	[5, 6, 7, 8, 9, 10, 18, 19, 20, 21, 27, 28, 29, 30, 31, 32, 38, 39, 40, 41, 42, 43, 49, 50]
N[Co+3](N)(N)(N)(N)N.Cl[Hg](Cl)Cl	N[Co+3](N)(N)(N)(N)N.Cl[Hg](Cl)Cl	0	[]
#N[Co](N)(N)([NH3+])([NH3+])[NH3+].Cl[Sb-3](Cl)(Cl)(Cl)(Cl)Cl	N[Co](N)(N)([NH3+])([NH3+])[NH3+].Cl[Sb-3](Cl)(Cl)(Cl)(Cl)Cl	0	[]
CCOC1=CC=C(NC(N)=O)C=C1	CCOc1ccc(NC(=O)N)cc1	6	[3, 4, 5, 6, 11, 12]
OCC1=C2C=CC=CC2=C3C=CC=CC3=C1	OCc1cc2ccccc2c2c1cccc2	14	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
CC(=O)OCC(COC(C)=O)(COC(C)=O)COC(C)=O	CC(=O)OCC(COC(=O)C)(COC(=O)C)COC(=O)C	0	[]
CC(C)[CH]1CC=C(C)C=C1	CC(C)C1CC=C(C)C=C1	0	[]
CC(CC(C)=NO)=NO	ON=C(C)CC(=NO)C	0	[]
ClC1=C(Cl)C=C(C=C1)S(=O)(=O)OC2=CC=CC=C2	O=S(=O)(Oc1ccccc1)c1cc(Cl)c(Cl)cc1	12	[1, 2, 4, 5, 6, 7, 12, 13, 14, 15, 16, 17]
N#CCCCOC1=CC=CC=C1	N#CCCCOc1ccccc1	6	[6, 7, 8, 9, 10, 11]
CCCCN(CCCC)CCC[CH](O)C1=CC=CC=C1	CCCCN(CCCC)CCCC(O)c1ccccc1	6	[15, 16, 17, 18, 19, 20]
OS(=O)(=O)C1=CC=C(C=C1)N=NC2=CC=CC=C2	OS(=O)(=O)c1ccc(N=Nc2ccccc2)cc1	12	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
C[N+](C)(C)CCC1=CC=CC=C1	C[N+](C)(C)CCc1ccccc1	6	[6, 7, 8, 9, 10, 11]
CN(C)CCC1=CC=CC=C1	CN(C)CCc1ccccc1	6	[5, 6, 7, 8, 9, 10]
NC1=C(C=CC=C1)C=C(C(O)=O)C2=CC=CC=C2	Nc1ccccc1C=C(C(=O)O)c1ccccc1	12	[1, 2, 3, 4, 5, 6, 12, 13, 14, 15, 16, 17]
OC1=CC=C(C=C1)S(O)(=O)=O	Oc1ccc(S(=O)(=O)O)cc1	6	[1, 2, 3, 4, 5, 6]
ClCCOCCOC1=CC=CC=C1	ClCCOCCOc1ccccc1	6	[7, 8, 9, 10, 11, 12]
N#CCCCC1=CC=CC=C1	N#CCCCc1ccccc1	6	[5, 6, 7, 8, 9, 10]
S1C2=C(C=CC=C2)N=C1C3=CC=CC=C3	s1c2ccccc2nc1c1ccccc1	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
OC(=O)COC1=CC=CC(=C1)OCC(O)=O	OC(=O)COc1cc(OCC(=O)O)ccc1	6	[5, 6, 7, 8, 9, 10]
CCC1=C(Cl)C(=C(Cl)C(=C1Cl)Cl)Cl	CCc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	6	[2, 3, 5, 6, 8, 9]
ClC1=C(Cl)C(=C(Cl)C(=C1)Cl)Cl	Clc1cc(Cl)c(Cl)c(Cl)c1Cl	6	[1, 2, 4, 5, 7, 8]
OC1=CC=C(C=C1)C2=CC=CC=C2	Oc1ccc(c2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C[CH](C1=CC=CC=C1)C2=CC=C(O)C=C2	CC(c1ccccc1)c1ccc(O)cc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15]
CC[CH](C(O)=O)C1=CC=CC=C1	CCC(C(=O)O)c1ccccc1	6	[7, 8, 9, 10, 11, 12]
CC[CH](C(N)=O)C1=CC=CC=C1	CCC(C(=O)N)c1ccccc1	6	[7, 8, 9, 10, 11, 12]
OCCOC1=CC=C(OCCO)C=C1	OCCOc1ccc(OCCO)cc1	6	[4, 5, 6, 7, 12, 13]
COC1=CC2=C(C=C1)N(CCCCCCCN3CCCCC3)CCC2	COc1cc2CCCN(CCCCCCCN3CCCCC3)c2cc1	6	[2, 3, 4, 5, 6, 7]
OCCOC1=CC=CC=C1	OCCOc1ccccc1	6	[4, 5, 6, 7, 8, 9]
NC(=O)COC1=CC=CC=C1	NC(=O)COc1ccccc1	6	[5, 6, 7, 8, 9, 10]
C[CH](OC1=CC=CC=C1)C(O)=O	CC(Oc1ccccc1)C(=O)O	6	[4, 5, 6, 7, 8, 9]
OC1=C2C=CC=CC2=CC=C1C(=O)OC3=CC=CC=C3	Oc1c(C(=O)Oc2ccccc2)ccc2ccccc12	16	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19]
ClC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2	Clc1ccc(S(=O)(=O)Oc2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 15, 16]
NNC1=C(Cl)C=C(Cl)C=C1Cl	NNc1c(Cl)cc(Cl)cc1Cl	6	[2, 3, 5, 6, 8, 9]
O[CH]1CCCC[CH]1C2=CC=CC=C2	OC1CCCCC1c1ccccc1	6	[9, 10, 11, 12, 13, 14]
NS(O)(=O)=O	NS(=O)(=O)O	0	[]
[O-][N+](=O)C1=CC(=C(Cl)C(=C1)[N+]([O-])=O)[N+]([O-])=O	[O-][N+](=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1	6	[3, 4, 5, 6, 8, 9]
COC1=C(NC(C)=O)C=CC(=C1)N	COc1cc(N)ccc1NC(=O)C	6	[2, 3, 8, 9, 10, 11]
N(NC1=NC2=CC=CC=C2C=C1)C3=CC=CC=C3	c1ccc(NNc2nc3c(cccc3)cc2)cc1	16	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2	CC(=O)c1ccc(c2ccccc2)cc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CC(=O)COC1=CC=CC=C1	CC(=O)COc1ccccc1	6	[5, 6, 7, 8, 9, 10]
NC(=O)CC1=CC=CC=C1	NC(=O)Cc1ccccc1	6	[4, 5, 6, 7, 8, 9]
C1CCC2=C3C=CC=CC3=C(CCC4=C5C=CC=CC5=C6CCCCC6=C4)C=C2C1	C1CCc2c(C1)cc(CCc1cc3CCCCc3c3ccccc13)c1ccccc21	20	[3, 4, 5, 6, 7, 8, 9, 10, 13, 14, 15, 16, 17, 18, 19, 20, 25, 26, 27, 28]
NC1=NC(=C(C=C1)N=NC2=CC=CC=C2)N	Nc1nc(N)c(N=Nc2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
OC[CH]1COC2=C(O1)C=CC=C2	OCC1COc2ccccc2O1	6	[6, 7, 9, 10, 11, 12]
CC(C)(C1=CC(=C(O)C=C1)[N+]([O-])=O)C2=CC(=C(O)C=C2)[N+]([O-])=O	[O-][N+](=O)c1cc(C(C)(C)c2ccc(O)c([N+](=O)[O-])c2)ccc1O	12	[3, 4, 5, 6, 8, 9, 13, 14, 15, 16, 18, 19]
NC1=C(Br)C=C(CC2=CC(=C(N)C=C2)Br)C=C1	Nc1ccc(Cc2ccc(N)c(Br)c2)cc1Br	12	[1, 2, 4, 5, 7, 8, 9, 10, 12, 13, 15, 16]
COC1=CC(=C2N=CC=CC2=C1)[N+]([O-])=O	COc1cc2cccnc2c([N+](=O)[O-])c1	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
NC1=CC=C(C=C1)S(=O)(=O)C2=CNC(=N)S2	Nc1ccc(S(=O)(=O)c2sc(=N)[nH]c2)cc1	11	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 15]
OC(=O)C1=CC(=CC=C1O)C2=CC=CC=C2	OC(=O)c1cc(c2ccccc2)ccc1O	12	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
OC(=O)C1=CC=CC(=C1O)C2=CC=CC=C2	OC(=O)c1c(O)c(c2ccccc2)ccc1	12	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
OC1=CC=C(C=C1)C(=O)C2=CC=CC=C2	Oc1ccc(C(=O)c2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
CC(C)C1=CC=C(O)C=C1	CC(C)c1ccc(O)cc1	6	[3, 4, 5, 6, 8, 9]
CC1=C(C)C(=C(C)C(=C1)C)C	Cc1cc(C)c(C)c(C)c1C	6	[1, 2, 4, 5, 7, 8]
CC(=O)OCC(=O)C1=CC=C(C=C1)C2=CC=CC=C2	CC(=O)OCC(=O)c1ccc(c2ccccc2)cc1	12	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
NNC(NN)=NN	NNC(=NN)NN	0	[]
O=C1NNC(=O)N1	O=c1[nH][nH]c(=O)[nH]1	5	[1, 2, 3, 4, 6]
NC(=S)C(N)=S	NC(=S)C(=S)N	0	[]
OC(=O)CS	OC(=O)CS	0	[]
N=C1NNC(=N)N1	N=c1[nH][nH]c(=N)[nH]1	5	[1, 2, 3, 4, 6]
COC(N)=N	COC(=N)N	0	[]
NC(=O)NNC(N)=O	NC(=O)NNC(=O)N	0	[]
OCCS(O)(=O)=O	OCCS(=O)(=O)O	0	[]
O=C1CSC(=S)N1	O=C1CSC(=S)N1	0	[]
N=C1NC=CS1	N=c1[nH]ccs1	5	[1, 2, 3, 4, 5]
NC(=N)NCC(O)=O	NC(=N)NCC(=O)O	0	[]
CSCCO	CSCCO	0	[]
OC(=O)C#CC(O)=O	OC(=O)C#CC(=O)O	0	[]
OC(=O)[CH](Br)[CH](Br)C(O)=O	OC(=O)C(Br)C(Br)C(=O)O	0	[]
O=C1CC=NC(=S)N1	O=C1CC=NC(=S)N1	0	[]
SC(=S)N1CCCCC1.C2CCNCC2	SC(=S)N1CCCCC1.C1CCNCC1	0	[]
CC(C)C1=CC=C(C=C1)C(O)=O	CC(C)c1ccc(C(=O)O)cc1	6	[3, 4, 5, 6, 7, 8]
OC(=O)C1=C(N=CC=N1)C(O)=O	OC(=O)c1nccnc1C(=O)O	6	[3, 4, 5, 6, 7, 8]
C1=CC=[N+](C=C1)C2=CC=NC=C2	c1cc[n+](c2ccncc2)cc1	12	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C[As](C)(O)=O	C[As](=O)(C)O	0	[]
N#CSCCSC#N	N#CSCCSC#N	0	[]
NC1=NC=CC=N1	Nc1ncccn1	6	[1, 2, 3, 4, 5, 6]
C[CH]1COC(=O)O1	CC1COC(=O)O1	0	[]
O[CH]([CH](O)C(O)=O)C(O)=O	OC(=O)C(O)C(O)C(=O)O	0	[]
NC(=S)NCC=C	NC(=S)NCC=C	0	[]
CN1CNC(=O)NC1	CN1CNC(=O)NC1	0	[]
CN(C)CCCl	CN(C)CCCl	0	[]
CN(C)S(=O)(=O)N(C)C	CN(C)S(=O)(=O)N(C)C	0	[]
ON=CC1=CC=CO1	ON=Cc1occc1	5	[3, 4, 5, 6, 7]
CC(=O)N1CC(=O)NC1=S	CC(=O)N1CC(=O)NC1=S	0	[]
NC1=NC(=CC=C1)N	Nc1cccc(N)n1	6	[1, 2, 3, 4, 5, 6]
OC(=O)C1=C2C=CC=CC2=C3C=CC=CC3=C1	OC(=O)c1cc2ccccc2c2ccccc12	14	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
OC1=CC2=C(C=C1)C3=CC=CN=C3C4=C2C=CC=C4	Oc1ccc2c3c(nccc3)c3ccccc3c2c1	18	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
NC(=O)C1=C2C=CC=CC2=C3C=CC=CC3=C1	NC(=O)c1cc2ccccc2c2ccccc12	14	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
COC(=O)CCC1=C2C=CC=CC2=C3C=CC=CC3=C1	COC(=O)CCc1cc2ccccc2c2c1cccc2	14	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
C[N+]1=C2C=CC=CC2=C3C=CC=CC3=C1	C[n+]1cc2ccccc2c2c1cccc2	14	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CC(O)=O.C1NC2=CC=CC=C2C3=C1C=CC=C3	CC(=O)O.C1Nc2ccccc2c2c1cccc2	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
NNC(=O)CCC1=C2C=CC=CC2=C3C=CC=CC3=C1	NNC(=O)CCc1cc2ccccc2c2c1cccc2	14	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
COC1=CC2=C3C=CC=CC3=C(C=C2C=C1)C(C)=O	COc1ccc2cc(C(=O)C)c3ccccc3c2c1	14	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
OC(=O)C=CC1=C2C=CC=CC2=C3C=CC=CC3=C1	OC(=O)C=Cc1cc2ccccc2c2ccccc12	14	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CN(C)C[CH](O)C1=C2C=CC=CC2=C3C=CC=CC3=C1	CN(C)CC(O)c1cc2ccccc2c2ccccc12	14	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
O=CC1=C2C=CC=CC2=C3C=CC=CC3=C1	O=Cc1cc2ccccc2c2ccccc12	14	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
CC(=O)N1C2=C(C=CC=C2)S(=O)C3=C1C=CC=C3	CC(=O)N1c2ccccc2S(=O)c2ccccc12	12	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
NNC(=O)NN	NNC(=O)NN	0	[]
NNC(=O)NC(N)=O	NNC(=O)NC(=O)N	0	[]
NN1C(=N)NNC1=N	Nn1c(=N)[nH][nH]c1=N	5	[1, 2, 4, 5, 6]
C1SCSCS1	C1SCSCS1	0	[]
S=C1NCCN1	S=C1NCCN1	0	[]
CC1=NC(=NC=C1)N	Cc1ccnc(N)n1	6	[1, 2, 3, 4, 5, 6]
CC(=O)C1CC1	CC(=O)C1CC1	0	[]
OC[CH](O)[CH](O)[CH](O)C=O	OCC(C(C(C=O)O)O)O	0	[]
OCC1=CC(=O)C(=CO1)O	OCc1occ(O)c(=O)c1	6	[2, 3, 4, 6, 7, 8]
OC1=CC=C(C=C1)[As](O)(O)=O	Oc1ccc([As](=O)(O)O)cc1	6	[1, 2, 3, 4, 5, 6]
OC[CH](O)[CH](O)[CH](O)[CH](O)CO	OCC(O)C(O)C(O)C(O)CO	0	[]
OC[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O	OCC(O)C(O)C(C(C(=O)O)O)O	0	[]
OCCN1CCOCC1	OCCN1CCOCC1	0	[]
OC[CH]1O[CH](OC2=C(C=CC=C2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O	[O-][N+](=O)c1c(OC2OC(CO)C(O)C(O)C2O)cccc1	6	[8, 9, 10, 11, 12, 13]
C[CH](O)[CH](O)[CH](O)[CH](O)CO	CC(O)C(O)C(C(CO)O)O	0	[]
CO[CH]1O[CH](COS(=O)(=O)C2=CC=C(C)C=C2)[CH](OC(=O)C3=CC=CC=C3)[CH](OC(=O)C4=CC=CC=C4)[CH]1OC(=O)C5=CC=CC=C5	COC1OC(COS(=O)(=O)c2ccc(C)cc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1	24	[12, 13, 14, 15, 17, 18, 24, 25, 26, 27, 28, 29, 35, 36, 37, 38, 39, 40, 46, 47, 48, 49, 50, 51]
CC(=O)OC[CH]1O[CH](OCCCC2=CC=CC=C2)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O	CC(=O)OCC1OC(OCCCc2ccccc2)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C	6	[14, 15, 16, 17, 18, 19]
OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C(=O)NNC1=CC=CC=C1	OCC(O)C(O)C(O)C(C(O)C(=O)NNc1ccccc1)O	6	[21, 22, 23, 24, 25, 26]
C[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)CO	CC(O)C(C(C(C(CO)O)O)O)O	0	[]
CO[CH]1O[CH]2CO[CH](O[CH]2[CH](O)[CH]1O)C3=CC=CC=C3	COC1OC2COC(c3ccccc3)OC2C(O)C1O	6	[20, 21, 22, 23, 24, 25]
COC1=CC2=C(C=C1)N=CC=C2	COc1ccc2ncccc2c1	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
CCSC(SCC)[CH](O)[CH](O)[CH](O)[CH](C)O	CCSC(C(O)C(O)C(O)C(C)O)SCC	0	[]
CC(=O)OC[CH]1O[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O	CC(=O)OCC1C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC2C(COC(=O)C)OC(OC(=O)C)C(OC(=O)C)C2OC(=O)C)O1	0	[]
C[CH](O)[CH](O)[CH](O)[CH](O)CO	CC(O)C(O)C(C(CO)O)O	0	[]
CC1=CC=C(C=C1)S(=O)(=O)NN=C[CH](O)[CH](O)[CH](O)[CH](O)CO	OCC(O)C(O)C(O)C(O)C=NNS(=O)(=O)c1ccc(C)cc1	6	[1, 2, 3, 4, 5, 6]
C[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C(=O)NNC1=CC=CC=C1	CC(O)C(O)C(O)C(C(O)C(=O)NNc1ccccc1)O	6	[20, 21, 22, 23, 24, 25]
C[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O	CC(O)C(C(C(C(C(=O)O)O)O)O)O	0	[]
CO[CH]1O[CH]([CH](O)CO)[CH](O)[CH](O)[CH]1O	COC1OC(C(CO)O)C(O)C(O)C1O	0	[]
C[CH](O)[CH](O)[CH](O)[CH](O)C(C=NNC1=CC=CC=C1)=NNC2=CC=CC=C2	CC(O)C(O)C(O)C(O)C(=NNc1ccccc1)C=NNc1ccccc1	12	[17, 18, 19, 20, 21, 22, 25, 26, 27, 28, 29, 30]
CO[CH]1O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O	COC1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C	0	[]
N1C=CC2=CC=CC=C12	[nH]1ccc2c1cccc2	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
O=C1C2=C(CC3=C1C=CC=C3)C=CC=C2	O=C1c2ccccc2Cc2ccccc12	12	[2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
OC(=O)C1=C(C=CC=C1)C2=C(C=CC=C2)C(O)=O	OC(=O)c1ccccc1c1ccccc1C(=O)O	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
C=CCNC1=CC=CC=C1	C=CCNc1ccccc1	6	[4, 5, 6, 7, 8, 9]
O=C(CC(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3	O=C(CC(c1ccccc1)c1ccccc1)c1ccccc1	18	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
NC(=O)CC1=CNC2=C1C=CC=C2	NC(=O)Cc1c[nH]c2ccccc12	9	[4, 5, 6, 7, 8, 9, 10, 11, 12]
CCOC(=O)[CH](C(=O)CC1=CC=CC=C1)C2=CC=CC=C2	CCOC(=O)C(C(=O)Cc1ccccc1)c1ccccc1	12	[10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
OC[CH](O)[CH]1OC(=O)[CH](O)[CH]1O	OCC(C1OC(=O)C(O)C1O)O	0	[]
OC[CH](O)[CH](O)[CH](O)[CH](O)C(SCC1=CC=CC=C1)SCC2=CC=CC=C2	OCC(O)C(O)C(O)C(O)C(SCc1ccccc1)SCc1ccccc1	12	[17, 18, 19, 20, 21, 22, 25, 26, 27, 28, 29, 30]
OC(C1=CC=CC=C1)(C2=CC=CC=C2)C(O)(C3=CC=CC=C3)C4=CC=CC=C4	OC(c1ccccc1)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1	24	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27]
OC[CH]1OC[CH](O)[CH](O)[CH]1O	OCC1OCC(O)C(O)C1O	0	[]
CO[CH]1OC[CH](O)[CH](O)[CH]1O	COC1OCC(O)C(O)C1O	0	[]
OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)CO	OCC(O)C(O)C(O)C(O)C(O)CO	0	[]
OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C=O	OCC(O)C(C(C(C(C=O)O)O)O)O	0	[]
COCC1=C(O[CH]2O[CH](CO)[CH](OC)[CH](OC)[CH]2OC)C=CC=C1	COCc1c(OC2OC(CO)C(OC)C(OC)C2OC)cccc1	6	[3, 4, 25, 26, 27, 28]
N[CH](CC(O)=O)C1=CC=CC=C1	NC(CC(=O)O)c1ccccc1	6	[7, 8, 9, 10, 11, 12]
N1C2=CC=CC=C2SC3=C1C=CC4=C3C=CC=C4	N1c2ccccc2Sc2c3c(cccc3)ccc12	16	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
NC1=C2C=CC=CC2=C3C=CC=CC3=C1	Nc1cc2ccccc2c2c1cccc2	14	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
O=S(=O)(N1CCOCC1)N2CCOCC2	O=S(=O)(N1CCOCC1)N1CCOCC1	0	[]
O=C(C=CC(=O)C1=CC=CC=C1)C2=CC=CC=C2	O=C(C=CC(=O)c1ccccc1)c1ccccc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
CCC1=CC=C(C)N=C1	CCc1ccc(C)nc1	6	[2, 3, 4, 5, 7, 8]
CCOC(=O)C(Br)C(=O)OCC	CCOC(=O)C(Br)C(=O)OCC	0	[]
CCC(CC)(C(O)=O)C(O)=O	CCC(CC)(C(=O)O)C(=O)O	0	[]
COC1=CC=C(C=C1)C=NN=CC2=CC=C(OC)C=C2	COc1ccc(C=NN=Cc2ccc(OC)cc2)cc1	12	[2, 3, 4, 5, 6, 7, 12, 13, 14, 15, 18, 19]
ON=C1C2=C(C=CC=C2)C3=CC=CC=C13	ON=C1c2ccccc2c2ccccc12	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CC1=C(C=CC(=C1)N)C2=C(C)C=C(N)C=C2	Nc1ccc(c2ccc(N)cc2C)c(C)c1	12	[1, 2, 3, 4, 5, 6, 8, 9, 11, 12, 14, 15]
ClC1=CC=CC(=C1)C=CC(=O)C2=CC=CC=C2	Clc1cc(C=CC(=O)c2ccccc2)ccc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 15, 16]
O=C(C=CC=CC1=CC=CC=C1)C2=CC=CC=C2	O=C(C=CC=Cc1ccccc1)c1ccccc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
O=C(N1CCCCC1)C2=CC=CC=C2	O=C(N1CCCCC1)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
[O-][N+](=O)C1=C2C=CC=C(Br)C2=CC=C1	[O-][N+](=O)c1cccc2c(Br)cccc12	10	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13]
[O-][N+](=O)C1=C(C=CC=C1)C#N	[O-][N+](=O)c1ccccc1C#N	6	[3, 4, 5, 6, 7, 8]
CC1=[N+](C=CC=C1)[Cd](SC#N)(SC#N)[N+]2=C(C)C=CC=C2	N#CS[Cd](SC#N)([n+]1ccccc1C)[n+]1ccccc1C	12	[1, 2, 3, 4, 5, 6, 14, 15, 17, 18, 19, 20]
CC1=CC=[N+](C=C1)[Co](SC#N)(SC#N)([N+]2=CC=C(C)C=C2)([N+]3=CC=C(C)C=C3)[N+]4=CC=C(C)C=C4	N#CS[Co](SC#N)([n+]1ccc(C)cc1)([n+]1ccc(C)cc1)([n+]1ccc(C)cc1)[n+]1ccc(C)cc1	24	[1, 2, 3, 4, 5, 6, 14, 15, 16, 17, 19, 20, 21, 22, 23, 24, 26, 27, 28, 29, 30, 31, 33, 34]
CCCCCC1=CC=[N+](C=C1)[Co](SC#N)(SC#N)([N+]2=CC=C(CCCCC)C=C2)([N+]3=CC=C(CCCCC)C=C3)[N+]4=CC=C(CCCCC)C=C4	CCCCCc1cc[n+]([Co](SC#N)(SC#N)([n+]2ccc(CCCCC)cc2)([n+]2ccc(CCCCC)cc2)[n+]2ccc(CCCCC)cc2)cc1	24	[5, 6, 7, 8, 9, 10, 18, 19, 20, 21, 27, 28, 29, 30, 31, 32, 38, 39, 40, 41, 42, 43, 49, 50]
CCCCCC1=CC=[N+](C=C1)[Cd](SC#N)(SC#N)[N+]2=CC=C(CCCCC)C=C2	CCCCCc1cc[n+]([Cd](SC#N)(SC#N)[n+]2ccc(CCCCC)cc2)cc1	12	[5, 6, 7, 8, 9, 10, 18, 19, 20, 21, 27, 28]
CCCCCC1=CC=[N+](C=C1)[Mn+3]([SH+]C#N)([SH+]C#N)([N+]2=CC=C(CCCCC)C=C2)([N+]3=CC=C(CCCCC)C=C3)[N+]4=CC=C(CCCCC)C=C4.SC#N	CCCCCc1cc[n+]([Mn+3]([SH+]C#N)([SH+]C#N)([n+]2ccc(CCCCC)cc2)([n+]2ccc(CCCCC)cc2)[n+]2ccc(CCCCC)cc2)cc1.N#CS	24	[5, 6, 7, 8, 9, 10, 20, 21, 22, 23, 29, 30, 31, 32, 33, 34, 40, 41, 42, 43, 44, 45, 51, 52]
CCCCCC1=CC=[N+](C=C1)[Cu](SC#N)(SC#N)[N+]2=CC=C(CCCCC)C=C2	CCCCCc1cc[n+]([Cu](SC#N)(SC#N)[n+]2ccc(CCCCC)cc2)cc1	12	[5, 6, 7, 8, 9, 10, 18, 19, 20, 21, 27, 28]
CCC(CC)C1=CC=[N+](C=C1)[Ni](SC#N)(SC#N)([N+]2=CC=C(C=C2)C(CC)CC)([N+]3=CC=C(C=C3)C(CC)CC)[N+]4=CC=C(C=C4)C(CC)CC	CCC(CC)c1cc[n+]([Ni](SC#N)(SC#N)([n+]2ccc(C(CC)CC)cc2)([n+]2ccc(C(CC)CC)cc2)[n+]2ccc(C(CC)CC)cc2)cc1	24	[5, 6, 7, 8, 9, 10, 18, 19, 20, 21, 22, 23, 29, 30, 31, 32, 33, 34, 40, 41, 42, 43, 44, 45]
CCC(CC)C1=CC=[N+](C=C1)[Co](SC#N)(SC#N)([N+]2=CC=C(C=C2)C(CC)CC)([N+]3=CC=C(C=C3)C(CC)CC)[N+]4=CC=C(C=C4)C(CC)CC	CCC(CC)c1cc[n+]([Co](SC#N)(SC#N)([n+]2ccc(C(CC)CC)cc2)([n+]2ccc(C(CC)CC)cc2)[n+]2ccc(C(CC)CC)cc2)cc1	24	[5, 6, 7, 8, 9, 10, 18, 19, 20, 21, 22, 23, 29, 30, 31, 32, 33, 34, 40, 41, 42, 43, 44, 45]
CCC1=CC=[N+](C=C1)[Zn++]([N+]2=CC=C(CC)C=C2)([N+]3=CC=C(CC)C=C3)[N+]4=CC=C(CC)C=C4.SC#N	CCc1cc[n+]([Zn+2]([n+]2ccc(CC)cc2)([n+]2ccc(CC)cc2)[n+]2ccc(CC)cc2)cc1.SC#N	24	[2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 15, 16, 17, 18, 19, 20, 23, 24, 25, 26, 27, 28, 31, 32]
N[Cr](N)(N)(N)(N)N	N[Cr](N)(N)(N)(N)N	0	[]
CCCCC(CCCC)C1=CC=[N+](C=C1)[Cu](SC#N)(SC#N)[N+]2=CC=C(C=C2)C(CCCC)CCCC	CCCCC(CCCC)c1cc[n+]([Cu](SC#N)(SC#N)[n+]2ccc(C(CCCC)CCCC)cc2)cc1	12	[9, 10, 11, 12, 13, 14, 22, 23, 24, 25, 26, 27]
N[Cu++](N)(N)(N)([NH+]=C=S)[NH+]=C=S.SC#N.C1=CC2=C(C=C1)N=CC=C2	S=C=[NH+][Cu+2](N)(N)(N)(N)[NH+]=C=S.SC#N.n1cccc2ccccc12	10	[16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
CCCC1=CC=[N+](C=C1)[Mn+3]([SH+]C#N)([SH+]C#N)([N+]2=CC=C(CCC)C=C2)([N+]3=CC=C(CCC)C=C3)[N+]4=CC=C(CCC)C=C4.SC#N	CCCc1cc[n+]([Mn+3]([n+]2ccc(CCC)cc2)([SH+]C#N)([SH+]C#N)([n+]2ccc(CCC)cc2)[n+]2ccc(CCC)cc2)cc1.N#CS	24	[3, 4, 5, 6, 7, 8, 18, 19, 20, 21, 25, 26, 27, 28, 29, 30, 34, 35, 36, 37, 38, 39, 43, 44]
[O-][N+](=O)O[Cu](O[N+]([O-])=O)([N+]1=C2C=CC=CC2=CC=C1)[N+]3=C4C=CC=CC4=CC=C3	[O-][N+](=O)O[Cu](O[N+](=O)[O-])([n+]1cccc2ccccc12)[n+]1cccc2ccccc12	20	[9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28]
ClC1=C(Cl)N=C(Cl)C(=C1)Cl	Clc1cc(Cl)c(Cl)nc1Cl	6	[1, 2, 4, 5, 7, 8]
OC(=O)C1=C(Cl)C=C(Cl)C=N1	OC(=O)c1ncc(Cl)cc1Cl	6	[3, 4, 6, 7, 9, 10]
O=C(NC1=CC=CC=N1)C2=CC=CC=C2	O=C(Nc1ncccc1)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CCCCCCCCCCCC[N+]1=CC=C(CCCCCCCCC)C=C1	CCCCCCCCCCCC[n+]1ccc(CCCCCCCCC)cc1	6	[12, 13, 14, 15, 25, 26]
OC(=O)CCCCCCCCC=C	OC(=O)CCCCCCCCC=C	0	[]
CC(=CC1=CC=CC=C1)[N+]([O-])=O	CC(=Cc1ccccc1)[N+](=O)[O-]	6	[3, 4, 5, 6, 7, 8]
CC(C1=CC=CC=C1)=C(C)C2=CC=CC=C2	CC(=C(C)c1ccccc1)c1ccccc1	12	[2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15]
ClC1=C(C=CC=C1)C=NN=CC2=C(Cl)C=CC=C2	Clc1ccccc1C=NN=Cc1ccccc1Cl	12	[1, 2, 3, 4, 5, 6, 11, 12, 14, 15, 16, 17]
CN(C)C1=NC(=NC(=C1)C)Cl	CN(C)c1cc(C)nc(Cl)n1	6	[3, 4, 5, 6, 7, 8]
N#CC(=CC1=CC=CC=C1)C2=CC=CC=C2	N#CC(=Cc1ccccc1)c1ccccc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
CC(=O)[CH]1CCOC1=O	CC(=O)C1CCOC1=O	0	[]
NC(=N)C1=CC=CC=C1	NC(=N)c1ccccc1	6	[3, 4, 5, 6, 7, 8]
CCCCCCCCN[CH](C(=O)C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2	CCCCCCCCNC(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	12	[13, 14, 15, 16, 18, 19, 20, 21, 22, 23, 25, 26]
ClS(=O)(=O)C1=C2C=CC=C(C2=CC=C1)S(Cl)(=O)=O	ClS(=O)(=O)c1cccc2c(S(=O)(=O)Cl)cccc12	10	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
NC1=CC=C(C=C1)[As](O)(O)=O	Nc1ccc([As](=O)(O)O)cc1	6	[1, 2, 3, 4, 5, 6]
CCC(CO)(CO)[N+]([O-])=O	CCC(CO)(CO)[N+](=O)[O-]	0	[]
OC[CH]1O[CH](OC[CH]2O[CH](O[C]3(CO)O[CH](CO)[CH](O)[CH]3O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O	OCC1OC(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O	0	[]
CCOC(=O)[CH](C(=O)CC1=CC=CC=C1)C2=CC=CC=C2	CCOC(=O)C(C(=O)Cc1ccccc1)c1ccccc1	12	[10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
OC[CH](O)[CH](O)[CH](O)C(C=NNC1=CC=CC=C1)=NNC2=CC=CC=C2	OCC(O)C(O)C(O)C(=NNc1ccccc1)C=NNc1ccccc1	12	[15, 16, 17, 18, 19, 20, 23, 24, 25, 26, 27, 28]
OC[CH]1O[CH](OC[CH](O)[CH](O)[CH](O)[CH](O)C=O)[CH](O)[CH](O)[CH]1O	OCC1OC(OCC(O)C(C(C(C=O)O)O)O)C(O)C(O)C1O	0	[]
CC1=C2C(=CSC2=CC(=C1)Cl)O	Cc1cc(Cl)cc2scc(O)c12	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CC1=CC(=NC(=N1)O)C	Cc1cc(C)nc(O)n1	6	[1, 2, 3, 4, 5, 6]
NC(=N)NC#N	NC(=N)NC#N	0	[]
NC1=CC=C(C=C1)N=NC2=CC=CC=C2	Nc1ccc(N=Nc2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
#C12C3=C4C5=C1[Fe]23456789C%10C6=C7C8=C9%10	C12C3=C4C5=C1[Fe]16782345C2C1=C6C7=C82	0	[]
S1C2=C(C=CC=C2)N=C1C3=CC=CC=C3	s1c2ccccc2nc1c1ccccc1	15	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
OC1=C(CCC[CH]2CC[CH]3CCCC[CH]3C2)C(=O)C4=C(C=CC=C4)C1=O	OC1=C(CCCC2CCC3CCCCC3C2)C(=O)c2ccccc2C1=O	6	[21, 22, 23, 24, 25, 26]
CCOC(=O)C1=C(O)C2=CC(=CC(=C2N=C1)[N+]([O-])=O)OC	CCOC(=O)c1cnc2c(cc(OC)cc2[N+](=O)[O-])c1O	10	[5, 6, 8, 9, 10, 11, 12, 13, 14, 15]
N1C2=CC=CC=C2SC3=C1C=CC=C3	N1c2ccccc2Sc2ccccc12	12	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
OC(=O)CCCCC1CCCCC1	OC(=O)CCCCC1CCCCC1	0	[]
OC1=C2N=CC=CC2=CC=C1	Oc1cccc2cccnc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
N#CCCSCCC#N	N#CCCSCCC#N	0	[]
S=C1NC2=CC=CC=C2S1	S=c1[nH]c2ccccc2s1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CCC=CCC=CCC=CCCCCCCCC(O)=O	CCC=CCC=CCC=CCCCCCCCC(=O)O	0	[]
NP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2	NP(=O)(Oc1ccccc1)Oc1ccccc1	12	[4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16]
OC1=CC2=C(C=CC=C2)C=C1	Oc1ccc2ccccc2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
[O-][N+](=O)C1=C2N=CC(=CC2=CC=C1)Br	[O-][N+](=O)c1cccc2cc(Br)cnc12	10	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
CCOC(=O)C1=C(C)C(=C(C)N1)C(=O)OCC	CCOC(=O)c1[nH]c(C)c(C(=O)OCC)c1C	5	[5, 6, 8, 9, 11]
CCCCN[CH](C(=O)C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2	CCCCNC(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	12	[9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 21, 22]
#CCCCCC[Se]C#N	CCCCCC[Se]C#N	0	[]
O=C(C=CC1=CC=CO1)C2=CC=CC=C2	O=C(c1ccccc1)C=Cc1occc1	11	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
NC(=O)CNC1=CC=C(C=C1)[As](O)(O)=O	NC(=O)CNc1ccc([As](=O)(O)O)cc1	6	[5, 6, 7, 8, 9, 10]
ClC(Cl)=NC1=CC=CC=C1	ClC(=Nc1ccccc1)Cl	6	[4, 5, 6, 7, 8, 9]
CCN(CC)C[CH](O)C1=CC2=C3C=CC=CC3=CC=C2C=C1	CCN(CC)CC(O)c1cc2c(ccc3ccccc23)cc1	14	[9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
OC(C1=CC=C(C=C1)C2=CC=CC=C2)(C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC=CC=C6	OC(c1ccc(c2ccccc2)cc1)(c1ccc(c2ccccc2)cc1)c1ccc(c2ccccc2)cc1	36	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37]
OP(=O)(C1=CC=C(C=C1)[N+]([O-])=O)C2=CC=C(C=C2)[N+]([O-])=O	[O-][N+](=O)c1ccc(P(=O)(O)c2ccc([N+](=O)[O-])cc2)cc1	12	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17]
CCOB(OCC)OCC	CCOB(OCC)OCC	0	[]
C[CH](O)[CH](O)[CH](O)[CH](O)C=O	CC(O)C(O)C(C(C=O)O)O	0	[]
CC1=C2C=CC=CC2=NC(=C1)O	Cc1cc(O)nc2ccccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CCN(CC)CCC(C1=CC=CC=C1)C2=CC=CC=C2	CCN(CC)CCC(c1ccccc1)c1ccccc1	12	[8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
CCN(CC)CCCl	CCN(CC)CCCl	0	[]
O=C1C(=C(C2=CC=CC=C2)C(=C1C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5	O=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1	24	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29]
O=CC=CC1=CC=CO1	O=CC=Cc1occc1	5	[4, 5, 6, 7, 8]
ClS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)S(Cl)(=O)=O	ClS(=O)(=O)c1ccc(c2ccc(S(=O)(=O)Cl)cc2)cc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
CC(=CC(=O)C1=CC=CC=C1)C2=CC=CC=C2	CC(=CC(=O)c1ccccc1)c1ccccc1	12	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
CC(=O)NNC1=CC=CC=C1	CC(=O)NNc1ccccc1	6	[5, 6, 7, 8, 9, 10]
CC(=O)C=CC1=CC=CO1	CC(=O)C=Cc1occc1	5	[5, 6, 7, 8, 9]
CN1C(=O)N(C)C2=C(N=CN2)C1=O	Cn1c(=O)n(C)c2[nH]cnc2c1=O	9	[1, 2, 4, 6, 7, 8, 9, 10, 11]
OC(=O)C=CC1=CC=C(C=C1)[N+]([O-])=O	[O-][N+](=O)c1ccc(C=CC(=O)O)cc1	6	[5, 6, 7, 8, 9, 10]
CC1=C(C)C(=O)C(=C(C)C1=O)C	CC1=C(C)C(=O)C(C)=C(C)C1=O	0	[]
C1=CC=C(C=C1)C=CC2=CC=CC=C2	c1ccc(C=Cc2ccccc2)cc1	12	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13]
OC(=O)COC1=CC2=C(C=CC=C2)C=C1	OC(=O)COc1ccc2ccccc2c1	10	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
O=C1N[CH](CC2=CC=CC=C2)C(=O)N[CH]1CC3=CC=CC=C3	O=C1NC(Cc2ccccc2)C(=O)NC1Cc1ccccc1	12	[6, 7, 8, 9, 10, 11, 18, 19, 20, 21, 22, 23]
CCC(=O)C1=CC2=C3C=CC=CC3=CC=C2C=C1	CCC(=O)c1cc2c(cc1)ccc1ccccc21	14	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
OC1=CC2=C(C=C(C=C2C=C1)S(O)(=O)=O)S(O)(=O)=O	Oc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CCCCCCCN	CCCCCCCN	0	[]
CC1=CC(=CC=C1N)[N+]([O-])=O	Cc1cc([N+](=O)[O-])ccc1N	6	[1, 2, 3, 4, 5, 6]
OC(=O)C=CC1=C(Cl)C=C(Cl)C=C1	OC(=O)C=Cc1c(Cl)cc(Cl)cc1	6	[5, 6, 8, 9, 11, 12]
N(N=NC1=CC=CC=C1)C2=CC=CC=C2	N(N=Nc1ccccc1)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
ClC1=CC=C(C=O)C=C1	Clc1ccc(C=O)cc1	6	[1, 2, 3, 4, 7, 8]
OC1=C(C=CC=C1)C=NCCN=CC2=C(O)C=CC=C2	C(CN=Cc1ccccc1O)N=Cc1ccccc1O	12	[1, 2, 3, 4, 5, 6, 13, 14, 16, 17, 18, 19]
OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[C]2(CO)O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](O)[CH]1O	OCC1OC(OC2C(CO)(OC3OC(CO)C(O)C(O)C3O)OC(CO)C2O)C(O)C(O)C1O	0	[]
OC(=O)CCC(=O)C1=CC2=C(C=CC=C2)C=C1	OC(=O)CCC(=O)c1ccc2ccccc2c1	10	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
CC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	6	[1, 2, 4, 5, 6, 7]
NC1=CC(=C(C=C1)C(O)=O)O	Nc1ccc(C(=O)O)c(O)c1	6	[1, 2, 3, 4, 5, 6]
CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](Cl)CC[C]4(C)[CH]3CC[C]12C	CC(C)CCCC(C)C1C2(C)CCC3C(CC=C4CC(Cl)CCC34C)C2CC1	0	[]
NC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4	Nc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	24	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
CCN(CC)CCC(=O)C1=CC2=C3C=CC=CC3=CC=C2C=C1	CCN(CC)CCC(=O)c1ccc2c(c1)c1ccccc1cc2	14	[9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
OC(=O)C1=C(C=CC=C1)C2=C3C=C(Br)C(=O)C(=C3OC4=C2C=C(Br)C(=C4Br)O)Br	OC(=O)c1ccccc1c1c2cc(Br)c(O)c(Br)c2oc2c(Br)c(=O)c(Br)cc12	20	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 16, 17, 18, 19, 20, 21, 22, 24, 25]
CCN(CC)CCC[CH](C)NC1=C2C=CC(=CC2=NC=C1C)Cl.OP(O)(O)=O	CCN(CC)CCCC(C)Nc1c(C)cnc2cc(Cl)ccc12.O=P(O)(O)O	10	[12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
C[CH](CC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C	CN(C)C(C)CC(C#N)(c1ccccc1)c1ccccc1	12	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CCN1CCCCC1	CCN1CCCCC1	0	[]
CCN(CCO)[CH](C(=O)C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2	CCN(CCO)C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	12	[10, 11, 12, 13, 15, 16, 17, 18, 19, 20, 22, 23]
OC(=O)CCC(=O)C1=CC=CC=C1	OC(=O)CCC(=O)c1ccccc1	6	[7, 8, 9, 10, 11, 12]
OC[CH]1O[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O	OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	0	[]
C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4	c1ccc([Sn](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	24	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24]
COC1=CC2=C(Cl)C3=C(C=C(Cl)C=C3)N=C2C=C1	COc1ccc2nc3cc(Cl)ccc3c(Cl)c2c1	14	[2, 3, 4, 5, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17]
NNC(=O)NNC(N)=O	NNC(=O)NNC(=O)N	0	[]
CCCCCCCCCCCCCC[CH](O)C(O)=O	CCCCCCCCCCCCCCC(O)C(=O)O	0	[]
BrC1=CC=C(C=C1)C2=CC=C(Br)C=C2	Brc1ccc(c2ccc(Br)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 13]
[O-][N+](=O)C1=CC=CC(=C1)N=CC2=CC=CC=C2	[O-][N+](=O)c1cc(N=Cc2ccccc2)ccc1	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
NC(=O)NN=CC1=CC=C(O1)[N+]([O-])=O	NC(=O)NN=Cc1oc([N+](=O)[O-])cc1	5	[6, 7, 8, 9, 10]
OC1=CC=C(C=C1[N+]([O-])=O)[As](O)(O)=O	[O-][N+](=O)c1cc([As](=O)(O)O)ccc1O	6	[1, 2, 3, 4, 5, 6]
C1=CC=C(C=C1)N=NC2=CC=CC=C2	c1ccc(N=Nc2ccccc2)cc1	12	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13]
CCCCCCC(=O)CCCCCCCCCCC(O)=O	CCCCCCC(=O)CCCCCCCCCCC(=O)O	0	[]
OC1=CC=C2C=CC=CC2=C1C=O	Oc1ccc2ccccc2c1C=O	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CC(C)OC(=O)NC1=CC=CC=C1	CC(C)OC(=O)Nc1ccccc1	6	[7, 8, 9, 10, 11, 12]
CCC(=O)C([CH](C)CN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	CCC(=O)C(C(C)CN(C)C)(c1ccccc1)c1ccccc1	12	[12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
[O-][N+](=O)C1=CC=C(O1)C=NN2CC(=O)NC2=O	[O-][N+](=O)c1oc(C=NN2CC(=O)NC2=O)cc1	5	[3, 4, 5, 6, 7]
OC1=NC(=C2C=CC=CC2=N1)O	Oc1nc(O)c2ccccc2n1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
OC(=O)CC1=CC=C(C=C1)C(O)=O	OC(=O)Cc1ccc(C(=O)O)cc1	6	[4, 5, 6, 7, 8, 9]
#O[Hg]C1=CC=CC=C1.[O-][N+](=O)(=O)[Hg]C2=CC=CC=C2	[O-][N+](=O)(=O)[Hg]c1ccccc1.O[Hg]c1ccccc1	12	[2, 3, 4, 5, 6, 7, 13, 14, 15, 16, 17, 18]
CCC(=N)C([CH](C)CN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	CCC(=N)C(C(C)CN(C)C)(c1ccccc1)c1ccccc1	12	[12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
CC1=CC=C(NN)C=C1	Cc1ccc(NN)cc1	6	[1, 2, 3, 4, 7, 8]
CCOC1=CC=C(OCC)C=C1	CCOc1ccc(OCC)cc1	6	[3, 4, 5, 6, 10, 11]
NC1=C(Cl)C=C(Cl)C=C1Cl	Nc1c(Cl)cc(Cl)cc1Cl	6	[1, 2, 4, 5, 7, 8]
C[CH]1CCCO1	CC1OCCC1	0	[]
CCCCS(=O)(=O)CCCC	CCCCS(=O)(=O)CCCC	0	[]
NNC(=O)C1=CC2=C(C=CC=C2)C=C1O	NNC(=O)c1cc2ccccc2cc1O	10	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
OC(CCl)(CCl)CCl	OC(CCl)(CCl)CCl	0	[]
NC(N)=N.SC#N	NC(=N)N.SC#N	0	[]
CC(N)=S	CC(=S)N	0	[]
OC(=O)CN(CC(O)=O)CC(O)=O	OC(=O)CN(CC(=O)O)CC(=O)O	0	[]
NN	NN	0	[]
CC1=C(O)C(=CC=C1)C	Cc1cccc(C)c1O	6	[1, 2, 4, 5, 6, 7]
OC(=O)CCI	OC(=O)CCI	0	[]
OC(=O)CI	OC(=O)CI	0	[]
SCC(=O)NC1=CC=CC=C1	SCC(=O)Nc1ccccc1	6	[5, 6, 7, 8, 9, 10]
OC1=CC=C(C=O)C=C1	Oc1ccc(C=O)cc1	6	[1, 2, 3, 4, 7, 8]
S=C1NC2=CC=CC=C2O1	S=c1[nH]c2ccccc2o1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
COC1=C(O)C(=CC(=C1)C(O)=O)OC	COc1cc(C(=O)O)cc(OC)c1O	6	[2, 3, 5, 6, 7, 8]
NC1=NC(=NC(=N1)N)N	Nc1nc(N)nc(N)n1	6	[1, 2, 3, 4, 5, 6]
ClC1=C(Cl)C(Cl)(Cl)C(=C(Cl)C1=O)Cl	ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C(Cl)C1=O	0	[]
OC1=CC=C(OCC2=CC=CC=C2)C=C1	Oc1ccc(OCc2ccccc2)cc1	12	[1, 2, 3, 4, 7, 8, 9, 10, 11, 12, 13, 14]
O=C(CC(=O)NC1=CC=CC=C1)NC2=CC=CC=C2	O=C(CC(=O)Nc1ccccc1)Nc1ccccc1	12	[6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 17, 18]
NC(=O)CC(N)=O	NC(=O)CC(=O)N	0	[]
CC(=O)NC1=CC=C(N)C=C1	CC(=O)Nc1ccc(N)cc1	6	[4, 5, 6, 7, 9, 10]
OC1=C(Br)C=C(Br)C=C1Br	Oc1c(Br)cc(Br)cc1Br	6	[1, 2, 4, 5, 7, 8]
CCCCCCCCCCCCCCCC#N	CCCCCCCCCCCCCCCC#N	0	[]
CC(C)=CCC[C](C)(OC(C)=O)C=C	CC(=CCCC(C)(OC(=O)C)C=C)C	0	[]
COC1=CC=C(C=C1)C=CC2=CC=CC=C2	COc1ccc(C=Cc2ccccc2)cc1	12	[2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15]
CN(C(C)=O)C1=CC=CC=C1	CN(C(=O)C)c1ccccc1	6	[5, 6, 7, 8, 9, 10]
COC(=O)[C]1(C)CCC[C]2(C)[CH]3CCC(=CC3=CC[CH]12)C(C)C	COC(=O)C1(C)CCCC2(C)C3CCC(C(C)C)=CC3=CCC12	0	[]
COC[C](C)(CO)C[CH](C)CO	COCC(C)(CO)CC(C)CO	0	[]
COCCOC=C	COCCOC=C	0	[]
OCCC1=CC=CC=N1	OCCc1ncccc1	6	[3, 4, 5, 6, 7, 8]
CO[CH](C)CC(O)=O	COC(C)CC(=O)O	0	[]
COC1=CC(=CC=C1O)C(C)=O	COc1cc(C(=O)C)ccc1O	6	[2, 3, 4, 5, 6, 7]
COCCOC(=O)C1=C(C=CC=C1)C(=O)OCCOC	COCCOC(=O)c1ccccc1C(=O)OCCOC	6	[7, 8, 9, 10, 11, 12]
COC1=C(C=CC=C1)C2=CC=CC=C2	COc1ccccc1c1ccccc1	12	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
CC(=O)OC1=CC(=C(OC(C)=O)C=C1)OC(C)=O	CC(=O)Oc1ccc(OC(=O)C)c(OC(=O)C)c1	6	[4, 5, 6, 7, 12, 13]
COC1=CC=CC(=C1O)C=O	COc1cccc(C=O)c1O	6	[2, 3, 4, 5, 6, 7]
COC1=CC=C(CO)C=C1	COc1ccc(CO)cc1	6	[2, 3, 4, 5, 8, 9]
CC1=C(NCCO)C=CC=C1	Cc1ccccc1NCCO	6	[1, 2, 7, 8, 9, 10]
CC1=CC=CC(=C1)NCCO	Cc1cccc(NCCO)c1	6	[1, 2, 3, 4, 5, 6]
CC1=CC=C(NCCO)C=C1	Cc1ccc(NCCO)cc1	6	[1, 2, 3, 4, 9, 10]
CC1=NC(=CC=C1)C	Cc1cccc(C)n1	6	[1, 2, 3, 4, 5, 6]
CC1=CC(=NC=C1)C	Cc1ccnc(C)c1	6	[1, 2, 3, 4, 5, 6]
CC1=C(C)N=CC=C1	Cc1cccnc1C	6	[1, 2, 4, 5, 6, 7]
OC(=O)CCCC1CCCCC1	OC(=O)CCCC1CCCCC1	0	[]
OC(=O)CC1CCCCC1	OC(=O)CC1CCCCC1	0	[]
CCCCN(CCCC)CCCCCCCCCCO	CCCCN(CCCC)CCCCCCCCCCO	0	[]
CC(=O)NC1=CC=C(I)C=C1	CC(=O)Nc1ccc(I)cc1	6	[4, 5, 6, 7, 9, 10]
O=CC1=CC=CS1	O=Cc1sccc1	5	[2, 3, 4, 5, 6]
CC1=CC=C(C=C1)C(N)=O	Cc1ccc(C(=O)N)cc1	6	[1, 2, 3, 4, 5, 6]
C[CH](O)[CH](C)O	CC(O)C(C)O	0	[]
OC1=C(Cl)C=C(Cl)C=C1Cl	Oc1c(Cl)cc(Cl)cc1Cl	6	[1, 2, 4, 5, 7, 8]
CN(C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O	CN([N+](=O)[O-])c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	6	[2, 3, 4, 5, 6, 7]
CC1=CC=C(C=C1)S(O)(=O)=O	Cc1ccc(S(=O)(=O)O)cc1	6	[1, 2, 3, 4, 5, 6]
FC(Cl)(Cl)C(Cl)(Cl)C(F)(Cl)Cl	FC(Cl)(Cl)C(Cl)(Cl)C(F)(Cl)Cl	0	[]
CC1=C(C=CC=C1)C(N)=O	Cc1ccccc1C(=O)N	6	[1, 2, 3, 4, 5, 6]
CC1=CC=CC(=C1)C(N)=O	Cc1cccc(C(=O)N)c1	6	[1, 2, 3, 4, 5, 6]
NC(N)=N.OC(O)=O	NC(=N)N.OC(=O)O	0	[]
CCCCCCC#N	CCCCCCC#N	0	[]
CCCCNCCSCCC1=CC=CC=C1	CCCCNCCSCCc1ccccc1	6	[10, 11, 12, 13, 14, 15]
OC(=O)CCCCCC1CCCCC1	OC(=O)CCCCCC1CCCCC1	0	[]
CCCCOC(=O)[CH](O)[CH](O)C(=O)OCCCC	CCCCOC(=O)C(O)C(O)C(=O)OCCCC	0	[]
CC(C)(C)C1=CC=C(OCCO)C=C1	CC(C)(C)c1ccc(OCCO)cc1	6	[4, 5, 6, 7, 12, 13]
CC1=CC(=CC=C1)NC(N)=O	Cc1cccc(NC(=O)N)c1	6	[1, 2, 3, 4, 5, 6]
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2	Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 15, 16]
CC=C(C)C=O	CC=C(C)C=O	0	[]
CCCCNS(=O)(=O)C1=CC=C(C)C=C1	CCCCNS(=O)(=O)c1ccc(C)cc1	6	[8, 9, 10, 11, 13, 14]
CC1=CC=C(OP(=O)(OC2=CC=C(C)C=C2)OC3=CC=C(C)C=C3)C=C1	Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1	18	[1, 2, 3, 4, 9, 10, 11, 12, 14, 15, 17, 18, 19, 20, 22, 23, 24, 25]
CCCCOP(O)(O)=O.CCCCOP(O)(=O)OCCCC	CCCCOP(=O)(O)O.CCCCOP(=O)(O)OCCCC	0	[]
OC(=O)CCCl	OC(=O)CCCl	0	[]
OC(=O)C1=C(S)C=CC=C1	OC(=O)c1ccccc1S	6	[3, 4, 6, 7, 8, 9]
CC1=C(C=CC=C1)S(N)(=O)=O	Cc1ccccc1S(=O)(=O)N	6	[1, 2, 3, 4, 5, 6]
CC(C)C1=CC(=C(C)C=C1O)C2(OC(=O)C3=C2C=CC=C3)C4=C(C)C=C(O)C(=C4)C(C)C	CC(C)c1cc(C2(c3cc(C(C)C)c(O)cc3C)OC(=O)c3ccccc23)c(C)cc1O	18	[3, 4, 5, 6, 8, 9, 15, 16, 17, 18, 19, 20, 21, 22, 24, 25, 27, 28]
OC(CC(=O)OCC1=CC=CC=C1)(CC(=O)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3	OC(CC(=O)OCc1ccccc1)(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	18	[7, 8, 9, 10, 11, 12, 18, 19, 20, 21, 22, 23, 28, 29, 30, 31, 32, 33]
OC(=O)C1=CC=CS1	OC(=O)c1sccc1	5	[3, 4, 5, 6, 7]
OCC(Br)(Br)Br	OCC(Br)(Br)Br	0	[]
CCCCCCC=O	CCCCCCC=O	0	[]
CCCCCCC=NO	CCCCCCC=NO	0	[]
CCCCCCC(O)=O	CCCCCCC(=O)O	0	[]
CC1=C(C=CC=C1)C(O)=O	Cc1ccccc1C(=O)O	6	[1, 2, 3, 4, 5, 6]
COC1=CC=C(C=C1)C(=O)C2=CC=CC=C2	COc1ccc(C(=O)c2ccccc2)cc1	12	[2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15]
COC1=CC2=C(C)C=C(O)N=C2C=C1	COc1ccc2nc(O)cc(C)c2c1	10	[2, 3, 4, 5, 7, 8, 10, 11, 12, 13]
COC1=CC=C2C=C(C=CC2=C1N)S(O)(=O)=O	COc1ccc2cc(S(=O)(=O)O)ccc2c1N	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
CC(=C)OC(C)=O	CC(=C)OC(=O)C	0	[]
CCOC(=O)C[CH](C(C(=O)OCC)C(=O)OCC)C(=O)OCC	CCOC(=O)CC(C(C(=O)OCC)C(=O)OCC)C(=O)OCC	0	[]
CCCCCC[CH](CC=CCCCCCCCC(=O)OCCOC)OC(C)=O	CCCCCCC(CC=CCCCCCCCC(=O)OCCOC)OC(=O)C	0	[]
CCCCCCCCCCCC(=O)CCCCCCCCCCC	CCCCCCCCCCCC(=O)CCCCCCCCCCC	0	[]
CO[CH](C[Hg]OC(C)=O)[CH](C[Hg]OC(C)=O)OC	COC(C[Hg]OC(=O)C)C(OC)C[Hg]OC(=O)C	0	[]
CCOC(C)(OCC)C1=CC=CC=C1	CCOC(C)(OCC)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
CCOC(=O)C(C(C(=O)OCC)C(=O)OCC)C(=O)OCC	CCOC(=O)C(C(=O)OCC)C(C(=O)OCC)C(=O)OCC	0	[]
O=C(OCOC(=O)C1=CC=CC=C1)C2=CC=CC=C2	O=C(OCOC(=O)c1ccccc1)c1ccccc1	12	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CC[CH](CC1=CC=CC=C1)OC(=O)C2=C(C=CC=C2)C(O)=O	CCC(Cc1ccccc1)OC(=O)c1ccccc1C(=O)O	12	[5, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19]
C(OC1=CC=C(OCC2=CC=CC=C2)C=C1)C3=CC=CC=C3	c1ccc(COc2ccc(OCc3ccccc3)cc2)cc1	18	[2, 3, 4, 5, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
COC[CH](C)OC(C)=O	COCC(C)OC(=O)C	0	[]
O=C1OC(=O)C2=C(C3=CC=CC=C3)C4=C(C=CC=C4)C(=C12)C5=CC=CC=C5	O=C1OC(=O)c2c1c(c1ccccc1)c1ccccc1c2c1ccccc1	22	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
CC(C)C1=CC(=CC=C1)O	CC(C)c1cccc(O)c1	6	[3, 4, 5, 6, 7, 8]
CC[CH](C)C1=CC=C(O)C=C1	CCC(C)c1ccc(O)cc1	6	[5, 6, 7, 8, 10, 11]
CCCCOC[CH](C)O	CCCCOCC(C)O	0	[]
O=C1C2=CC=CC=C2C3=CC=C4C5=CC=C6C7=C(C=CC=C7)C(=O)C8=C6C5=C(C=C8)C9=C4C3=C1C=C9	O=C1c2ccccc2c2ccc3c4ccc5c6ccccc6C(=O)c6ccc(c7ccc1c2c37)c4c56	34 [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35]
NNC(N)=S	NNC(=S)N	0	[]
CC1=CC=CC(=C1)C(O)=O	Cc1cccc(C(=O)O)c1	6	[1, 2, 3, 4, 5, 6]
CC1=CC=C(C=C1)C(O)=O	Cc1ccc(C(=O)O)cc1	6	[1, 2, 3, 4, 5, 6]
NC1=C(Br)C=C(Br)C=C1Br	Nc1c(Br)cc(Br)cc1Br	6	[1, 2, 4, 5, 7, 8]
CC1=CC=C(C=C1)S(=O)(=O)OC2=C(Br)C=C(Br)C=C2Br	Cc1ccc(S(=O)(=O)Oc2c(Br)cc(Br)cc2Br)cc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 14, 15, 17, 18]
COC1=C(Br)C=C(Br)C=C1Br	COc1c(Br)cc(Br)cc1Br	6	[2, 3, 5, 6, 8, 9]
CC1=CC=C(NS(=O)(=O)C2=CC=C(C)C=C2)C=C1	O=S(=O)(Nc1ccc(C)cc1)c1ccc(C)cc1	12	[1, 2, 3, 4, 9, 10, 11, 12, 14, 15, 16, 17]
CCCCC[CH](C)O	CCCCCC(C)O	0	[]
CC1=C(NN)C=CC=C1	Cc1ccccc1NN	6	[1, 2, 5, 6, 7, 8]
CC(C)C1=CC(=C(C)C=C1OI)C2=C(C)C=C(OI)C(=C2)C(C)C	IOc1cc(C)c(c2cc(C(C)C)c(OI)cc2C)cc1C(C)C	12	[3, 4, 5, 6, 8, 9, 12, 13, 15, 16, 19, 20]
CNS(=O)(=O)C1=CC=C(C)C=C1	CNS(=O)(=O)c1ccc(C)cc1	6	[5, 6, 7, 8, 10, 11]
CC1=CC=C(C=O)C=C1	Cc1ccc(C=O)cc1	6	[1, 2, 3, 4, 7, 8]
CN(C1=CC=CC=C1)S(=O)(=O)C2=CC=C(C)C=C2	CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	12	[2, 3, 4, 5, 6, 7, 11, 12, 13, 14, 16, 17]
CC(C)C1=C(O)C=C(C)C(=C1)S(O)(=O)=O	CC(C)c1cc(S(=O)(=O)O)c(C)cc1O	6	[3, 4, 6, 7, 9, 10]
CC1=CC=C(S)C=C1	Cc1ccc(S)cc1	6	[1, 2, 3, 4, 6, 7]
CC(C)C1=CC(=O)C(=CC1=O)C	CC(C)C1=CC(=O)C(C)=CC1=O	0	[]
CN(C)S(=O)(=O)C1=CC=C(C)C=C1	CN(C)S(=O)(=O)c1ccc(C)cc1	6	[6, 7, 8, 9, 11, 12]
O=C(OCC(COC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2)C3=CC=CC=C3	O=C(OCC(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1	18	[9, 10, 11, 12, 13, 14, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29]
COC(=O)CCS(=O)(=O)CC1=CC=CC=C1	COC(=O)CCS(=O)(=O)Cc1ccccc1	6	[10, 11, 12, 13, 14, 15]
C[CH]1CC[CH](C(=O)C1)C(C)(C)NO	CC1CCC(C(C)(C)NO)C(=O)C1	0	[]
O=C1CCCC[CH]1COC[CH]2CCCCC2=O	O=C1CCCCC1COCC1CCCCC1=O	0	[]
N#CCCSCC1=CC=CC=C1	N#CCCSCc1ccccc1	6	[6, 7, 8, 9, 10, 11]
COC(=O)CCC[CH](SC1=CC=CC=C1)C(=O)OC	COC(=O)CCCC(Sc1ccccc1)C(=O)OC	6	[10, 11, 12, 13, 14, 15]
COC(=O)[CH](C)CSCC1=CC=CC=C1	COC(=O)C(C)CSCc1ccccc1	6	[10, 11, 12, 13, 14, 15]
CC(C)SCCC#N	CC(C)SCCC#N	0	[]
N#CCCSC1=CC=CC=C1	N#CCCSc1ccccc1	6	[5, 6, 7, 8, 9, 10]
CC1=CC=C(SCCC#N)C=C1	Cc1ccc(SCCC#N)cc1	6	[1, 2, 3, 4, 10, 11]
CCOC(=O)CSCCC(=O)OC	CCOC(=O)CSCCC(=O)OC	0	[]
CC(C)(C)SCCO	CC(C)(C)SCCO	0	[]
OC[CH]1CCCCC1=O	OCC1C(=O)CCCC1	0	[]
OCCCC1=CC=CC=N1	OCCCc1ncccc1	6	[4, 5, 6, 7, 8, 9]
COC(=O)CCSCCC(=O)OC	COC(=O)CCSCCC(=O)OC	0	[]
C1=CC=C(C=C1)C2=CC(=NC(=C2)C3=CC=CC=C3)C4=CC=CC=C4	c1ccc(c2cc(c3ccccc3)nc(c3ccccc3)c2)cc1	24	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
CCC1CC1	CCC1CC1	0	[]
CCOC(=O)CSC[CH](C)C(=O)OC	CCOC(=O)CSCC(C)C(=O)OC	0	[]
N#CCCOCCSCCC#N	N#CCCOCCSCCC#N	0	[]
CCCCC(C(C)=O)C(C)=O	CCCCC(C(=O)C)C(=O)C	0	[]
CCCC(=O)CC(=O)C1=CC=CC=C1	CCCC(=O)CC(=O)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
CCCCCC(=O)CC(=O)C(CC)CC	CCCCCC(=O)CC(=O)C(CC)CC	0	[]
CCCCOCCC1=CC=CC=C1	CCCCOCCc1ccccc1	6	[7, 8, 9, 10, 11, 12]
CC(=C)CS(O)(=O)=O	CC(=C)CS(=O)(=O)O	0	[]
C[CH](O)COC1=CC=C(C=C1)C(C)(C)C	CC(O)COc1ccc(C(C)(C)C)cc1	6	[6, 7, 8, 9, 10, 11]
CCCC(O)(C1=CC=CC=C1)C2=CC=CC=C2	CCCC(O)(c1ccccc1)c1ccccc1	12	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
OC(=O)CCCCCC1=CCCCC1	OC(=O)CCCCCC1=CCCCC1	0	[]
CC[CH](C)C1=CC=C(OC[CH](C)O)C=C1	CCC(C)c1ccc(OCC(O)C)cc1	6	[5, 6, 7, 8, 15, 16]
CC1=CC(C)(C)OC2=C1C=C(O)C=C2	CC1=CC(C)(C)Oc2ccc(O)cc12	6	[7, 8, 9, 10, 12, 13]
CCCCCC[CH](C)C(CC)(C(=O)OCC)C(=O)OCC	CCCCCCC(C)C(CC)(C(=O)OCC)C(=O)OCC	0	[]
COCCOCCO	COCCOCCO	0	[]
CC[CH](C1=CC=C(OC)C=C1)[C](O)(CC)C2=CC=C(OC)C=C2	CCC(c1ccc(OC)cc1)C(O)(CC)c1ccc(OC)cc1	12	[4, 5, 6, 7, 10, 11, 16, 17, 18, 19, 22, 23]
CCC(OC(=O)CC)OC(=O)CC	CCC(OC(=O)CC)OC(=O)CC	0	[]
CC[CH](C)C1=C(OC[CH](C)O)C=CC=C1	CCC(C)c1ccccc1OCC(O)C	6	[5, 6, 13, 14, 15, 16]
OC1=CC(=C(Cl)C=C1Cl)Cl	Oc1cc(Cl)c(Cl)cc1Cl	6	[1, 2, 3, 4, 6, 7]
CC(C)C1CCC(O)CC1.CC(C)C2CCC(O)CC2	CC(C)C1CCC(O)CC1.CC(C)C1CCC(O)CC1	0	[]
CC1=CC(=C(C)C(=C1)C)OCC(O)=O	Cc1cc(C)c(C)c(OCC(=O)O)c1	6	[1, 2, 3, 4, 6, 7]
OC(=O)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)C(O)=O	OC(=O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(C(=O)O)cc3)cc2)cc1	18	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16, 19, 20, 21, 22, 23, 24]
CC(C)(C)C1=CC=C(OC2=CC=CC=C2)C=C1	CC(C)(C)c1ccc(Oc2ccccc2)cc1	12	[4, 5, 6, 7, 9, 10, 11, 12, 13, 14, 15, 16]
CC(=O)NN	CC(=O)NN	0	[]
COC(=O)CCSCCO	COC(=O)CCSCCO	0	[]
COC(=O)[CH](C)CSC1=CC=CC=C1	COC(=O)C(C)CSc1ccccc1	6	[9, 10, 11, 12, 13, 14]
CO[CH]1C[CH]2CC[C]1(C)C2(C)C	COC1CC2CCC1(C)C2(C)C	0	[]
COC(=O)C=C(Cl)C(=O)OC	COC(=O)C=C(Cl)C(=O)OC	0	[]
CCCCSCCCCO	CCCCSCCCCO	0	[]
CCOC(=O)NN	CCOC(=O)NN	0	[]
COC(=O)CCSCC1=CC=CC=C1	COC(=O)CCSCc1ccccc1	6	[8, 9, 10, 11, 12, 13]
CCCCSCCO	CCCCSCCO	0	[]
CC1=CC2=C(C=CC=C2)C=[N+]1CC3=NC4=C(C=CC=C4)C=C3	Cc1cc2ccccc2c[n+]1Cc1ccc2ccccc2n1	20	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
CCOC(=O)CSCCC#N	CCOC(=O)CSCCC#N	0	[]
CC1=CC(=CC(=[O+]1)C)SCC(=O)C2=CC(=CC=C2)Br	Cc1[o+]c(C)cc(SCC(=O)c2cccc(Br)c2)c1	12	[1, 2, 3, 4, 5, 6, 12, 13, 14, 15, 16, 17]
CCSCCSCC	CCSCCSCC	0	[]
CC1=CC(=C(C=C1)C(=O)C[N+]2=CC=CC=C2)O	Cc1cc(O)c(C(=O)C[n+]2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15]
C=CCOCCC(=O)OCC=C	C=CCOCCC(=O)OCC=C	0	[]
OC(=O)[CH](CC1=CC=CC=C1)C#N	OC(=O)C(Cc1ccccc1)C#N	6	[6, 7, 8, 9, 10, 11]
NNC(=O)OCC1=CC=CC=C1	NNC(=O)OCc1ccccc1	6	[6, 7, 8, 9, 10, 11]
CCOC(=O)NN=CC	CCOC(=O)NN=CC	0	[]
ONC(=O)[CH](CC1=CNC2=C1C=CC=C2)C(O)=O	ONC(=O)C(Cc1c[nH]c2ccccc12)C(=O)O	9	[7, 8, 9, 10, 11, 12, 13, 14, 15]
C=CCOC(=O)CCCCCCCCC(=O)OCC=C	C=CCOC(=O)CCCCCCCCC(=O)OCC=C	0	[]
C=CCOCCC#N	C=CCOCCC#N	0	[]
CCCNC(C)=O	CCCNC(=O)C	0	[]
Cl[CH]1OCCO[CH]1Cl	ClC1OCCOC1Cl	0	[]
O=S(=O)(NCCNS(=O)(=O)C1=CC=CC=C1)C2=CC=CC=C2	O=S(=O)(NCCNS(=O)(=O)c1ccccc1)c1ccccc1	12	[10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
C1COC=CO1	C1COC=CO1	0	[]
C=COC(=O)C1=CC=CC=C1	C=COC(=O)c1ccccc1	6	[5, 6, 7, 8, 9, 10]
OCCCOC(=O)OCC=C	OCCCOC(=O)OCC=C	0	[]
CC(=O)COC(C)=O	CC(=O)COC(=O)C	0	[]
CC(C)=NOCCC#N	CC(=NOCCC#N)C	0	[]
OCCOC(=O)OCC=C	OCCOC(=O)OCC=C	0	[]
CCOCCOCOCC=C	CCOCCOCOCC=C	0	[]
C[S](=O)CCCl	CS(=O)CCCl	0	[]
CC(=O)O[CH]1CCOC=C1	CC(=O)OC1CCOC=C1	0	[]
CCOC(=O)C1=CC=CO1	CCOC(=O)c1occc1	5	[5, 6, 7, 8, 9]
O=C1CCCCN1	O=C1NCCCC1	0	[]
CC(=O)OC(OC(C)=O)[CH]1CCCO1	CC(=O)OC(OC(=O)C)C1CCCO1	0	[]
CCOC(=O)C(=NNC1=CC=CC=C1)C(=O)OCC	CCOC(=O)C(=NNc1ccccc1)C(=O)OCC	6	[8, 9, 10, 11, 12, 13]
CC(C)(O)C1=CC=CS1	CC(C)(O)c1sccc1	5	[4, 5, 6, 7, 8]
CCCCCC(O)(CCCCC)CCCCC	CCCCCC(O)(CCCCC)CCCCC	0	[]
CCC(=O)CC(=O)C1=CC=CC=C1	CCC(=O)CC(=O)c1ccccc1	6	[7, 8, 9, 10, 11, 12]
CCCCCCCCC=CCCCCCCCCCCCCO	CCCCCCCCC=CCCCCCCCCCCCCO	0	[]
CC(C)C(C)(C)O	CC(C)C(C)(C)O	0	[]
CCCC[CH](C(C)=O)C(=O)CC	CCCCC(C(=O)C)C(=O)CC	0	[]
CCOC(=O)C(CCC(=O)OC)C(=O)OCC	CCOC(=O)C(CCC(=O)OC)C(=O)OCC	0	[]
CCCCCCOC(=O)CC(=CC(=O)OCCCCCC)C(=O)OCCCCCC	CCCCCCOC(=O)CC(=CC(=O)OCCCCCC)C(=O)OCCCCCC	0	[]
CCCCCC[CH](O)CC=CCCCCCCCC(=O)OCCOC	CCCCCCC(O)CC=CCCCCCCCC(=O)OCCOC	0	[]
CCOC(=O)C(C)(CCC=C)C(=O)OCC	CCOC(=O)C(C)(CCC=C)C(=O)OCC	0	[]
CCCCCC[CH](CC=CCCCCCCCC(=O)OCCCC)OC(C)=O	CCCCCCC(CC=CCCCCCCCC(=O)OCCCC)OC(=O)C	0	[]
CCCCCC[CH](O)CC=CCCCCCCCC(=O)OC[CH](C)O	CCCCCCC(O)CC=CCCCCCCCC(=O)OCC(C)O	0	[]
CCOC(C)=CC(=O)OCC	CCOC(=CC(=O)OCC)C	0	[]
CCOC(=O)C(CC(C(=O)OCC)C(=O)OCC)C(=O)OCC	CCOC(=O)C(CC(C(=O)OCC)C(=O)OCC)C(=O)OCC	0	[]
CC(C)C[CH](C)OC(=O)CC(=CC(=O)O[CH](C)CC(C)C)C(=O)O[CH](C)CC(C)C	CC(C)CC(C)OC(=O)CC(=CC(=O)OC(C)CC(C)C)C(=O)OC(C)CC(C)C	0	[]
CCCCCC[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OCCCC	CCCCCCC(C)OC(=O)OCCOCCOC(=O)OC(C)C(=O)OCCCC	0	[]
CCCCCCCCCCCCCCCCCCCCCC(O)=O	CCCCCCCCCCCCCCCCCCCCCC(=O)O	0	[]
CC1(C)[CH]2CC[C](C)(O)[CH]1C2	CC1(C)C2CCC(O)(C)C1C2	0	[]
C[CH](O)COC1=CC=C(C=C1)C2CCCCC2	CC(O)COc1ccc(C2CCCCC2)cc1	6	[6, 7, 8, 9, 10, 11]
CCCCCC[CH](O)CC=CCCCCCCCC(=O)OCCCC	CCCCCCC(O)CC=CCCCCCCCC(=O)OCCCC	0	[]
COC1=CC=C(OCCO)C=C1	COc1ccc(OCCO)cc1	6	[2, 3, 4, 5, 10, 11]
CC(C)[CH]1CCCC[CH]1O	CC(C)C1CCCCC1O	0	[]
CCCC(=O)[CH](CC)C(=O)OCC	CCCC(=O)C(CC)C(=O)OCC	0	[]
O[CH]1CC[CH]2CCCC[CH]2C1	OC1CCC2CCCCC2C1	0	[]
CCCOC1=CC=C(C=C1)C(=O)OCCN2CCCC2	CCCOc1ccc(C(=O)OCCN2CCCC2)cc1	6	[4, 5, 6, 7, 8, 9]
CN(C)C[CH](OC1=CC=CC=C1)[CH](O)C2=CC=CC=C2	CN(C)CC(Oc1ccccc1)C(O)c1ccccc1	12	[7, 8, 9, 10, 11, 12, 16, 17, 18, 19, 20, 21]
COC1=C(C[CH](C)N(C)CC2=CC=CC=C2)C=CC=C1	COc1c(CC(C)N(C)Cc2ccccc2)cccc1	12	[2, 3, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
NC1=CC=C(C=C1)C(O)=O.C2CCN(C2)CCN3C4=C(SC5=C3C=CC=C5)C=CC=C4	Nc1ccc(C(=O)O)cc1.C1CCN(CCN2c3ccccc3Sc3ccccc23)C1	18	[1, 2, 3, 4, 5, 6, 18, 19, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30]
CCN(CC)C(=O)C1=C(C)C=C(N)C=C1C	CCN(CC)C(=O)c1c(C)cc(N)cc1C	6	[7, 8, 10, 11, 13, 14]
ClC1=CC(=CC=C1N=C=O)C2=CC(=C(C=C2)N=C=O)Cl	O=C=Nc1ccc(c2ccc(N=C=O)c(Cl)c2)cc1Cl	12	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15]
CCSC1=C(Cl)C=C(C=C1)N=[N+]([O-])C2=CC(=C(SCC)C=C2)Cl	CCSc1ccc(N=[N+]([O-])c2ccc(SCC)c(Cl)c2)cc1Cl	12	[3, 4, 6, 7, 8, 9, 13, 14, 15, 16, 20, 21]
[O-][N+](=NC1=CC=C(SC2=CC=CC=C2)C=C1)C3=CC=C(SC4=CC=CC=C4)C=C3	[O-][N+](=Nc1ccc(Sc2ccccc2)cc1)c1ccc(Sc2ccccc2)cc1	24	[3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 21, 22, 23, 24, 25, 26, 27, 28]
CCOC(=O)C(=O)C(C)(C)C	CCOC(=O)C(=O)C(C)(C)C	0	[]
COC(C)C(NC(=O)C1CCCN1C)C2OC(SCCOC(=O)C3=C(O)C=CC=C3)C(O)C(O)C2O.OC(=O)C4=C(O)C=CC=C4	COC(C)C(NC(=O)C1N(C)CCC1)C1OC(SCCOC(=O)c2ccccc2O)C(O)C(O)C1O.OC(=O)c1ccccc1O	12	[23, 24, 26, 27, 28, 29, 39, 40, 42, 43, 44, 45]
CC(=O)OCCNC1=CC=CC=C1	CC(=O)OCCNc1ccccc1	6	[7, 8, 9, 10, 11, 12]
OCC(CO)(CO)[N+]([O-])=O	[O-][N+](=O)C(CO)(CO)CO	0	[]
CC(=O)C1=CC=CS1	CC(=O)c1sccc1	5	[3, 4, 5, 6, 7]
ClC(=O)OCCOCCOC(Cl)=O	ClC(=O)OCCOCCOC(=O)Cl	0	[]
OC(=O)CC(CC(O)=O)C(O)=O	OC(=O)CC(C(=O)O)CC(=O)O	0	[]
CC(=O)OC[CH](CO)OC(C)=O	CC(=O)OCC(CO)OC(=O)C	0	[]
O[CH](C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl	OC(c1ccc(Cl)cc1)C(Cl)(Cl)Cl	6	[3, 4, 5, 6, 8, 9]
CCCC(=O)C1=CC=CS1	CCCC(=O)c1sccc1	5	[5, 6, 7, 8, 9]
CC1=C(OCC(O)=O)C=CC(=C1)Cl	Cc1cc(Cl)ccc1OCC(=O)O	6	[1, 2, 8, 9, 10, 11]
C[CH]1C=CC[CH]2[CH]1C(=O)OC2=O	CC1C=CCC2C1C(=O)OC2=O	0	[]
COC1=CC=CC(=C1OC)C(N)=O	COc1cccc(C(=O)N)c1OC	6	[2, 3, 4, 5, 6, 7]
CCOC(=N)C1=CC=CC=C1	CCOC(=N)c1ccccc1	6	[5, 6, 7, 8, 9, 10]
CC(C)C(O)(C#C)C(C)C	CC(C)C(O)(C#C)C(C)C	0	[]
CCCCC[CH](Br)C(=O)OCC	CCCCCC(Br)C(=O)OCC	0	[]
CC(C)[CH](O)C(C)(C)[CH](O)C#N	CC(C)C(C(C)(C)C(O)C#N)O	0	[]
CC1=CC=C(Cl)C2=C1C(=O)CC2	Cc1ccc(Cl)c2CCC(=O)c12	6	[1, 2, 3, 4, 6, 7]
O=C1CCC(=O)N1C2=CC=CC=C2	O=C1CCC(=O)N1c1ccccc1	6	[7, 8, 9, 10, 11, 12]
CC(C)(C)C1=CC(=C(O)C=C1)Br	CC(C)(C)c1ccc(O)c(Br)c1	6	[4, 5, 6, 7, 9, 10]
CC(=O)[C](C)(CCC#N)CCC(O)=O	CC(=O)C(C)(CCC#N)CCC(=O)O	0	[]
CC(C)CCSSCCC(C)C	CC(C)CCSSCCC(C)C	0	[]
CCCCS(=O)(=O)CC1=CC=CC=C1	CCCCS(=O)(=O)Cc1ccccc1	6	[8, 9, 10, 11, 12, 13]
CC1=CC=C(C)C2=C1CCC2=O	Cc1ccc(C)c2C(=O)CCc12	6	[1, 2, 3, 4, 6, 7]
CC1=CC(=C(C)C=C1)C(=O)CCC(O)=O	Cc1ccc(C)c(C(=O)CCC(=O)O)c1	6	[1, 2, 3, 4, 6, 7]
ClC1=CC=C(C=C1)C(=C)C2=CC=C(Cl)C=C2	Clc1ccc(C(=C)c2ccc(Cl)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 14, 15]
ClC(Cl)(Cl)C(C1=CC=C(Br)C=C1)C2=CC=C(Br)C=C2	Brc1ccc(C(C(Cl)(Cl)Cl)c2ccc(Br)cc2)cc1	12	[5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 17, 18]
CCCCCCCCCCS(=O)(=O)CC(=O)OCC	CCCCCCCCCCS(=O)(=O)CC(=O)OCC	0	[]
CC1=C(C=CC=C1)N2C(=O)C3=C(C=CC=C3)C2=O	Cc1ccccc1N1C(=O)c2ccccc2C1=O	12	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15]
CCOC(=O)CCC(=O)C1=CC2=C(CCCC2)C=C1	CCOC(=O)CCC(=O)c1cc2CCCCc2cc1	6	[9, 10, 11, 12, 17, 18]
O=C1N(C(=O)C2=C1C=CC=C2)C3=C4C=CC=CC4=CC=C3	O=C1N(c2cccc3ccccc23)C(=O)c2ccccc12	16	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
COC(=O)C(=O)[CH]1CCCCC1=O	COC(=O)C(=O)C1CCCCC1=O	0	[]
CC[CH](C#N)C1=CC=CC=C1	CCC(C#N)c1ccccc1	6	[6, 7, 8, 9, 10, 11]
ClCC(=O)N(CC1=CC=CC=C1)CC2=CC=CC=C2	ClCC(=O)N(Cc1ccccc1)Cc1ccccc1	12	[6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 17, 18]
[O-][N+](=O)C1=CC=C(OCC=C)C=C1	[O-][N+](=O)c1ccc(OCC=C)cc1	6	[3, 4, 5, 6, 11, 12]
CCCOC1=CC(=C(C(=O)O[CH](C)CN2CCCC2)C(=C1)C)C	CCCOc1cc(C)c(C(=O)OC(C)CN2CCCC2)c(C)c1	6	[4, 5, 6, 7, 20, 21]
CCCOC1=CC(=C(C(=O)OCCN2CCCC2)C(=C1)C)C	CCCOc1cc(C)c(C(=O)OCCN2CCCC2)c(C)c1	6	[4, 5, 6, 7, 18, 19]
CN(C)C(=O)C1=CC(=C(Cl)C=C1)[N+]([O-])=O	CN(C)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1	6	[5, 6, 7, 8, 10, 11]
COC(=O)C[CH](S)C(=O)OC	COC(=O)CC(S)C(=O)OC	0	[]
CCCCCCCCCCN1C(=O)CCC1=O	CCCCCCCCCCN1C(=O)CCC1=O	0	[]
OCCN1CC2=C(C=CC=C2)C1=O	OCCN1Cc2ccccc2C1=O	6	[5, 6, 7, 8, 9, 10]
CO[CH]1[CH](OC(N)=O)[CH](O)[CH](OC2=CC=C3C(=C(NC(=O)C4=CC=C(O)C(=C4)CC=C(C)C)C(=O)OC3=C2C)O)OC1(C)C	COC1C(C)(C)OC(Oc2c(C)c3oc(=O)c(NC(=O)c4cc(CC=C(C)C)c(O)cc4)c(O)c3cc2)C(O)C1OC(=O)N	16	[16, 17, 18, 19, 20, 21, 25, 26, 27, 28, 30, 31, 37, 39, 40, 41]
CC(C)CCC(C)(C)C1=C(O)C=CC(=C1)O	CC(C)CCC(C)(C)c1cc(O)ccc1O	6	[8, 9, 11, 12, 13, 14]
O=C1C(CCCC1=CC2=CC=CC=C2)=CC3=CC=CC=C3	O=C1C(=Cc2ccccc2)CCCC1=Cc1ccccc1	12	[8, 9, 10, 11, 12, 13, 15, 16, 17, 18, 19, 20]
CCCCCC[CH](O)CCCCCCCCCCC(O)=O	CCCCCCC(O)CCCCCCCCCCC(=O)O	0	[]
OC(=O)C1=CC=CC2=C1C(=O)C3=C(C=CC=C3)C2=O	OC(=O)c1cccc2C(=O)c3ccccc3C(=O)c12	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
CC(C)COC(=O)C1=C(C=CC=C1)C(=O)OC2CCCCC2	CC(C)COC(=O)c1ccccc1C(=O)OC1CCCCC1	6	[7, 8, 9, 10, 11, 12]
CC(=O)OCCCC(CCCOC(C)=O)OC(C)=O	CC(=O)OCCCC(CCCOC(=O)C)OC(=O)C	0	[]
CCCCCC[CH](O)CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC[CH](O)CCCCCC)OC(=O)CCCCCCCCCC[CH](O)CCCCCC	CCCCCCC(O)CCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCC(O)CCCCCC)COC(=O)CCCCCCCCCCC(O)CCCCCC	0	[]
O=C(OC(C1=CC=CC=C1)=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4	O=C(OC(=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1	24	[4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28]
CC1=CC(=O)OC(C)(C)O1	CC1=CC(=O)OC(C)(C)O1	0	[]
CCCCCC[CH](O)CCCCCCCCCCC(=O)OC	CCCCCCC(O)CCCCCCCCCCC(=O)OC	0	[]
CCOC(=O)CCCCCCCCCCCCCCCCC(=O)OCC	CCOC(=O)CCCCCCCCCCCCCCCCC(=O)OCC	0	[]
CCCCCCOC(=O)CC1CC(C(=O)OCCCCCC)C1(C)C	CCCCCCOC(=O)CC1CC(C(=O)OCCCCCC)C1(C)C	0	[]
CCCCOC(=O)CCCCCCCCC=C	CCCCOC(=O)CCCCCCCCC=C	0	[]
C[CH](O)COC1CCCCC1	CC(O)COC1CCCCC1	0	[]
C[CH](OC(C)=O)C1=CC=CC=C1	CC(=O)OC(C)c1ccccc1	6	[7, 8, 9, 10, 11, 12]
CCCCCC[CH](CC=CCCCCCCCC(=O)OC)OC(C)=O	CCCCCCC(CC=CCCCCCCCC(=O)OC)OC(=O)C	0	[]
CCCCCCCC[CH](CO)CCCCCC	CCCCCCCCC(CO)CCCCCC	0	[]
CC(=O)OC1=C(C=C(Br)C=C1)C(O)=O	CC(=O)Oc1ccc(Br)cc1C(=O)O	6	[4, 5, 6, 7, 9, 10]
CCCCOC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OCCCC	CCCCOC(=O)OCCOCCOC(=O)OC(C)C(=O)OCCCC	0	[]
COC(=O)[CH](CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2)C3=CC=CC=C3	COC(=O)C(CC(=O)c1ccc(c2ccccc2)cc1)c1ccccc1	18	[9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
CC(C)C1=C(OCC(O)=O)C=C(C)C=C1	CC(C)c1ccc(C)cc1OCC(=O)O	6	[3, 4, 10, 11, 13, 14]
CCOC[CH](C)O	CCOCC(C)O	0	[]
CCCCCCCCCCC(CO)CCCCCCCC	CCCCCCCCCCC(CO)CCCCCCCC	0	[]
CCC(CC)COC(=O)CC(=CC(=O)OCC(CC)CC)C(=O)OCC(CC)CC	CCC(CC)COC(=O)CC(=CC(=O)OCC(CC)CC)C(=O)OCC(CC)CC	0	[]
CCCCCCCCCC(CO)CCCCCCC	CCCCCCCCCC(CO)CCCCCCC	0	[]
COC1=CC(=C(OC)C(=C1)OC)OC	COc1cc(OC)c(OC)c(OC)c1	6	[2, 3, 4, 5, 8, 9]
COC[CH](C)O	COCC(C)O	0	[]
O[CH](CC=C)C1=CC=CC=C1	OC(CC=C)c1ccccc1	6	[6, 7, 8, 9, 10, 11]
CCCCCCC[CH](CO)CCCCC	CCCCCCCC(CO)CCCCC	0	[]
CC(C)OC[CH](C)O	CC(C)OCC(C)O	0	[]
COC1=CC=C(CC2=CC=CC=C2)C=C1	COc1ccc(Cc2ccccc2)cc1	12	[2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14]
CCCCCC[CH](CO)CCCC	CCCCCCC(CO)CCCC	0	[]
CCCCOCC1=CC=C(OC)C=C1	CCCCOCc1ccc(OC)cc1	6	[6, 7, 8, 9, 12, 13]
CCCCCOC(=O)CC(CC(=O)OCCCCC)C(=O)OCCCCC	CCCCCOC(=O)CC(CC(=O)OCCCCC)C(=O)OCCCCC	0	[]
CCCC[CH](CC)COC(=O)C[CH](CC(=O)OC[CH](CC)CCCC)C(=O)OC[CH](CC)CCCC	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)CC(=O)OCC(CC)CCCC	0	[]
CCCOC(=O)CC(CC(=O)OCCC)C(=O)OCCC	CCCOC(=O)CC(CC(=O)OCCC)C(=O)OCCC	0	[]
CC(C)C[CH](C)OC(=O)C[CH](CC(=O)O[CH](C)CC(C)C)C(=O)O[CH](C)CC(C)C	CC(C)CC(C)OC(=O)CC(CC(=O)OC(C)CC(C)C)C(=O)OC(C)CC(C)C	0	[]
CCC(CC)COC(=O)CC(CC(=O)OCC(CC)CC)C(=O)OCC(CC)CC	CCC(CC)COC(=O)CC(CC(=O)OCC(CC)CC)C(=O)OCC(CC)CC	0	[]
CC(C)CCOC(=O)CC(CC(=O)OCCC(C)C)C(=O)OCCC(C)C	CC(C)CCOC(=O)CC(CC(=O)OCCC(C)C)C(=O)OCCC(C)C	0	[]
CCCCCCCCOC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OCCCC	CCCCCCCCOC(=O)OCCOCCOC(=O)OC(C)C(=O)OCCCC	0	[]
CCCCOC(=O)[CH](C)OC(=O)OCCOCCOC(=O)OCC(CC)CC	CCCCOC(=O)C(C)OC(=O)OCCOCCOC(=O)OCC(CC)CC	0	[]
CCCCOC(=O)[CH](C)OC(=O)OCCOCCOC(=O)OC(C)C	CCCCOC(=O)C(C)OC(=O)OCCOCCOC(=O)OC(C)C	0	[]
CCCCOC(=O)[CH](C)OC(=O)COCC(=O)O[CH](C)C(=O)OCCCC	CCCCOC(=O)C(C)OC(=O)COCC(=O)OC(C)C(=O)OCCCC	0	[]
CCCCCC[CH](C)OC(=O)CC(=CC(=O)O[CH](C)CCCCCC)C(=O)O[CH](C)CCCCCC	CCCCCCC(C)OC(=O)CC(=CC(=O)OC(C)CCCCCC)C(=O)OC(C)CCCCCC	0	[]
CCCC[CH](CC)COC(=O)CC(=CC(=O)OC[CH](CC)CCCC)C(=O)OC[CH](CC)CCCC	CCCCC(CC)COC(=O)CC(=CC(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC	0	[]
OC1=C(Cl)C=C(Cl)C(=C1Cl)Cl	Oc1c(Cl)cc(Cl)c(Cl)c1Cl	6	[1, 2, 4, 5, 7, 8]
CCOC(=O)C1=C(C=CC=C1)C(=O)OC2CCCCC2	CCOC(=O)c1ccccc1C(=O)OC1CCCCC1	6	[5, 6, 7, 8, 9, 10]
O[CH]1CCCC[CH]1CC2=CC=CC=C2	OC1CCCCC1Cc1ccccc1	6	[10, 11, 12, 13, 14, 15]
OC1=CC=C(C=C1)S(=O)(=O)C2=C(O)C=CC=C2	Oc1ccc(S(=O)(=O)c2c(O)cccc2)cc1	12	[1, 2, 3, 4, 5, 6, 10, 11, 13, 14, 15, 16]
CC(=O)OC1=CC=C(C=C1)C(=O)C2=CC=C(OC(C)=O)C=C2	CC(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C)cc2)cc1	12	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 20, 21]
C(OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4	C(OC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	24	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
CCCC(=O)OCC(C)(C)COC(=O)CCC	CCCC(=O)OCC(C)(C)COC(=O)CCC	0	[]
OC(=O)C1=C(C(O)=O)C(=CC=C1)O	OC(=O)c1cccc(O)c1C(=O)O	6	[3, 4, 8, 9, 10, 11]
C[CH](O)COC1=CC=C(C=C1)C2=CC=CC=C2	CC(O)COc1ccc(c2ccccc2)cc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
O(C(C1=CC=CC=C1)C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4	O(C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1	24	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
CC(=O)OC1=CC=C(C=C1)C(=O)C2=C(OC(C)=O)C=CC=C2	CC(=O)Oc1ccc(C(=O)c2c(OC(=O)C)cccc2)cc1	12	[4, 5, 6, 7, 8, 9, 12, 13, 18, 19, 20, 21]
CC(=O)C1=CC(=CC=C1)O	CC(=O)c1cccc(O)c1	6	[3, 4, 5, 6, 7, 8]
OCS(O)(=O)=O	OCS(=O)(=O)O	0	[]
CC(C)CCOC(=O)NC1=CC(=CC=C1)Cl	CC(C)CCOC(=O)Nc1cccc(Cl)c1	6	[9, 10, 11, 12, 13, 14]
CCCCCOC(=O)NC1=CC(=CC=C1)Cl	CCCCCOC(=O)Nc1cccc(Cl)c1	6	[9, 10, 11, 12, 13, 14]
ClC1=CC=CC(=C1)NC(=O)O[CH]2CCC=C2	Clc1cccc(NC(=O)OC2CCC=C2)c1	6	[1, 2, 3, 4, 5, 6]
OC(=O)C1=CC=C(O)C(=C1)C(O)=O	OC(=O)c1ccc(O)c(C(=O)O)c1	6	[3, 4, 5, 6, 8, 9]
CC(=O)OC1=CC(=C(O)C=C1)C(O)=O	CC(=O)Oc1cc(C(=O)O)c(O)cc1	6	[4, 5, 6, 7, 9, 10]
CCOC1=CC=C(NC(=O)C2=C(O)C=CC=C2)C=C1	CCOc1ccc(NC(=O)c2c(O)cccc2)cc1	12	[3, 4, 5, 6, 10, 11, 13, 14, 15, 16, 17, 18]
CC(C)=NOC(=O)NC1=CC=C(Cl)C=C1	CC(=NOC(=O)Nc1ccc(Cl)cc1)C	6	[8, 9, 10, 11, 13, 14]
COC1=CC(=C2N=CC=CC2=C1)NCCC[CH]3CCCCN3	COc1cc(NCCCC2NCCCC2)c2ncccc2c1	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
O[CH]([CH]1CCCCN1)C2=C3C=CC=CC3=NC(=C2)C4=CC(=C(Cl)C=C4)Cl	OC(C1NCCCC1)c1cc(c2ccc(Cl)c(Cl)c2)nc2ccccc12	16	[10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26]
CCN(CC)CCC[CH](C)NCC1=C2C=CC(=CC2=NC=C1)Cl	CCN(CC)CCCC(C)NCc1ccnc2cc(Cl)ccc12	10	[13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
CCN(CC)CCCCCCNC1=C2N=CC=C(C)C2=CC(=C1)OC	CCN(CCCCCCNc1c2nccc(C)c2cc(OC)c1)CC	10	[12, 13, 14, 15, 16, 17, 19, 20, 21, 22]
COC1=CC(=C2N=CC=CC2=C1)NCCCCCC[CH]3CCCCN3	COc1cc(NCCCCCCC2NCCCC2)c2ncccc2c1	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
COC1=CC(=C2N=CC=CC2=C1)NCCCC3CCNCC3	COc1cc(NCCCC2CCNCC2)c2ncccc2c1	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C[CH](CCCN(C)C)NC(=NC1=C2C=CC(=CC2=NC=C1)Cl)C3=CC=C(Cl)C=C3	CN(C)CCCC(C)NC(=Nc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1	16	[12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 28, 29]
CCN(CC)CCCNC1=C2C=C(Br)C=CC2=NN=C1	CCN(CC)CCCNc1cnnc2ccc(Br)cc12	10	[9, 10, 11, 12, 14, 15, 16, 17, 18, 19]
COC1=CC2=C(CNC[CH](C)O)C=CN=C2C=C1	COc1ccc2nccc(CNCC(C)O)c2c1	10	[2, 3, 4, 5, 13, 14, 15, 16, 17, 18]
OC(=O)[CH](CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CS2)S(O)(=O)=O	OC(=O)C(CC(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1)S(=O)(=O)O	11	[9, 10, 11, 12, 13, 14, 19, 20, 21, 22, 23]
CNCCCCCNC	CNCCCCCNC	0	[]
OC(=O)[CH](CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(NC(=O)C[CH](C(O)=O)S(O)(=O)=O)C=C2)S(O)(=O)=O	OC(=O)C(CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CC(C(=O)O)S(=O)(=O)O)cc2)cc1)S(=O)(=O)O	12	[9, 10, 11, 12, 13, 14, 18, 19, 20, 21, 35, 36]
CCN(CC)CCCNC1=C2C=C(Cl)C=CC2=NC3=C1CCCC3	CCN(CC)CCCNc1c2CCCCc2nc2ccc(Cl)cc12	10	[9, 10, 11, 12, 14, 15, 16, 17, 18, 19]
COC1=CC(=C2N=CC=CC2=C1)NCCCCCCC[CH]3CCCCN3	COc1cc(NCCCCCCCC2NCCCC2)c2ncccc2c1	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
CCN(CC)C(=N)NC1=C2C=CC=CC2=C3C=CC=CC3=C1	CCN(CC)C(=N)Nc1cc2ccccc2c2c1cccc2	14	[8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
CCCCN(CCCC)CC[CH](O)C1=C2C=CC=CC2=C3C=CC=CC3=C1	CCCCN(CCCC)CCC(O)c1cc2ccccc2c2ccccc12	14	[14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27]
COC1=CC(=C2N=CC=CC2=C1)NCCCC[CH]3CCCCN3	COc1cc(NCCCCC2CCCCN2)c2ncccc2c1	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
CCN(CC)CCCCNC1=NC(=NC=C1)N	CCN(CC)CCCCNc1ccnc(N)n1	6	[10, 11, 12, 13, 14, 15]
ClC1=CC(=C(C=C1)C=CC2=NC=CC=C2)Cl	Clc1ccc(C=Cc2ncccc2)c(Cl)c1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
OCC1=C(O)C=CC(=C1)Cl	OCc1cc(Cl)ccc1O	6	[2, 3, 5, 6, 7, 8]
NC(=O)C[CH](NCC1=CC=CC=C1)C(O)=O	NC(=O)CC(NCc1ccccc1)C(=O)O	6	[8, 9, 10, 11, 12, 13]
O=C(CC1=CC=CC=C1)NC(=O)CC2=CC=CC=C2	O=C(NC(=O)Cc1ccccc1)Cc1ccccc1	12	[3, 4, 5, 6, 7, 8, 13, 14, 15, 16, 17, 18]
C[CH](CN(C)C)OC(=O)NC1=CC=CC=C1	CN(C)CC(C)OC(=O)Nc1ccccc1	6	[11, 12, 13, 14, 15, 16]
CC(C)CCN(CCCNC1=C2C=C(Cl)C=CC2=NC3=C1CCCC3)CCC(C)C.OP(O)(O)=O	CC(C)CCN(CCC(C)C)CCCNc1c2CCCCc2nc2ccc(Cl)cc12.OP(=O)(O)O	10	[10, 11, 12, 13, 15, 16, 17, 18, 19, 20]
ClC1=CC(=C(C=C1)C=NC2=CC=CC=C2)Cl	Clc1cc(Cl)c(C=Nc2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
CCC(C)=NOC(=O)NC1=CC=CC=C1	CCC(=NOC(=O)Nc1ccccc1)C	6	[9, 10, 11, 12, 13, 14]
CC[CH](C)OC(=O)NC1=CC(=CC=C1)Cl	CCC(C)OC(=O)Nc1cccc(Cl)c1	6	[9, 10, 11, 12, 13, 14]
ClC1=C(Cl)C(=C(C=O)C(=C1Cl)Cl)Cl	Clc1c(Cl)c(Cl)c(C=O)c(Cl)c1Cl	6	[1, 2, 4, 5, 8, 9]
CC[CH]([CH](C1=CC=C(Cl)C=C1)C2=CC(=C(Cl)C=C2)Cl)[N+]([O-])=O	CCC([N+](=O)[O-])C(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1	12	[6, 7, 8, 9, 11, 12, 13, 14, 15, 16, 18, 19]
ClC1=CC=CC(=C1)NC(=O)OCCC#N	Clc1cccc(NC(=O)OCCC#N)c1	6	[1, 2, 3, 4, 5, 6]
OC(=O)C(=CC1=CC=C(Cl)C=C1)C#N	OC(=O)C(=Cc1ccc(Cl)cc1)C#N	6	[5, 6, 7, 8, 10, 11]
CN1CCCCC1	CN1CCCCC1	0	[]
OS(=O)(=O)C1=CC(=CC=C1)C=O	OS(=O)(=O)c1cccc(C=O)c1	6	[4, 5, 6, 7, 8, 9]
CCOC(=O)[CH](CC(C)C)NC(=O)C=CC(O)=O	CCOC(=O)C(CC(C)C)NC(=O)C=CC(=O)O	0	[]
CCC[CH](O)CNCC1=CC=C(C=C1)N(C)C	CCCC(O)CNCc1ccc(N(C)C)cc1	6	[9, 10, 11, 12, 13, 14]
CCN(CC)CCNC1=CC=CC=C1	CCN(CC)CCNc1ccccc1	6	[8, 9, 10, 11, 12, 13]
C1C[CH](O[CH]2CCC=C2)C=C1	C1CC(OC2CCC=C2)C=C1	0	[]
[O-][N+](=O)[CH]1C[CH](Br)[CH](Br)C[CH]1C2=CC=CC=C2	[O-][N+](=O)C1CC(Br)C(Br)CC1c1ccccc1	6	[15, 16, 17, 18, 19, 20]
CC[CH](O)CNCC1=C2C=C(OC)C=CC2=NC=C1	CCC(O)CNCc1ccnc2c1cc(OC)cc2	10	[8, 9, 10, 11, 14, 15, 16, 17, 18, 19]
CCN(CC)CCCC(C)N=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C.OC(=O)CC(O)(CC(O)=O)C(O)=O	CCN(CC)CCCC(C)N=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1.OC(=O)CC(O)(CC(=O)O)C(=O)O	12	[12, 13, 14, 15, 16, 17, 21, 22, 23, 24, 25, 26]
CN(CC(=O)CCCCCCCCC(=O)CN(C)CC1=CC=CC=C1)CC2=CC=CC=C2	CN(CC(=O)CCCCCCCCC(=O)CN(C)Cc1ccccc1)Cc1ccccc1	12	[19, 20, 21, 22, 23, 24, 26, 27, 28, 29, 30, 31]
CCOC(=O)[CH](NC(=O)C=CC(O)=O)C(C)C	CCOC(=O)C(NC(=O)C=CC(=O)O)C(C)C	0	[]
O=C(NC1=CC=CC=C1)ON=C2CCCCC2	O=C(Nc1ccccc1)ON=C1CCCCC1	6	[3, 4, 5, 6, 7, 8]
O=C(CCCCCCCCC(=O)CN1CCCCC1)CN2CCCCC2	C(CCCCC(=O)CN1CCCCC1)CCCC(=O)CN1CCCCC1	0	[]
CC(C)(C)C1=C(O)C=C(C(O)=O)C(=C1)O	OC(=O)c1cc(O)c(C(C)(C)C)cc1O	6	[4, 5, 7, 8, 12, 13]
CC(C)(C)C1=C(O)C(=CC(=C1)O)C(O)=O	Oc1cc(C(=O)O)c(O)c(C(C)(C)C)c1	6	[4, 5, 7, 8, 9, 10]
CCN(CC)CCC[CH](C)NC1=C2CCCCC2=NC3=CC=CC=C13.OP(O)(O)=O	CCN(CC)CCCC(C)Nc1c2CCCCc2nc2ccccc12.OP(=O)(O)O	10	[12, 13, 18, 19, 20, 21, 22, 23, 24, 25]
CC(C)=NOC(=O)N(C1=CC=CC=C1)C2=CC(=CC=C2)C	CC(=NOC(=O)N(c1ccccc1)c1cc(C)ccc1)C	12	[8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
Cl[CH]1CC[CH](Cl)[CH]1Cl	ClC1C(Cl)C(Cl)CC1	0	[]
O[CH]1CCC=C1	OC1CCC=C1	0	[]
[O-][N+](=O)CC1=CCCCC1	[O-][N+](=O)CC1=CCCCC1	0	[]
CC1(C)[CH]2CC[CH](CCOC(=O)C3=C(O)C=CC=C3)[CH]1C2	Oc1c(C(=O)OCCC2CCC3CC2C3(C)C)cccc1	6	[14, 15, 17, 18, 19, 20]
CC(C)(C)OC(=O)NC1=CC(=CC=C1)Cl	CC(C)(C)OC(=O)Nc1cccc(Cl)c1	6	[8, 9, 10, 11, 12, 13]
CC1(C)OC[CH](COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)O1	CC1(C)OCC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1	18	[10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27]
CCC=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O	CCC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	6	[5, 6, 7, 8, 9, 10]
S1N=NC(=C1C2=CC=CC=C2)C3=CC=CC=C3	s1nnc(c2ccccc2)c1c1ccccc1	17	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
CC(=O)COC1=C(C=CC=C1)[N+]([O-])=O	CC(=O)COc1ccccc1[N+](=O)[O-]	6	[5, 6, 7, 8, 9, 10]
ON=C(C(=O)C1=CC=CC=C1)[N+]2=CC=CC=C2	ON=C([n+]1ccccc1)C(=O)c1ccccc1	12	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
CCCC(=O)C[N+]1=CC=CC=C1	CCCC(=O)C[n+]1ccccc1	6	[6, 7, 8, 9, 10, 11]
CC1=CC(=CC=C1)C2=CSC(=N)N2	Cc1cccc(c2[nH]c(=N)sc2)c1	11	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12]
ClC1=CC=C(C=C1)C(=O)C[N+]2=CC=CC=C2	Clc1ccc(C(=O)C[n+]2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15]
CC1=CC=C(C=C1)C(=O)CSC2=CC(=[O+]C(=C2)C)C	Cc1ccc(C(=O)CSc2cc(C)[o+]c(C)c2)cc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 15, 16]
NC(=O)CCN(CCC(N)=O)CCC(N)=O	NC(=O)CCN(CCC(=O)N)CCC(=O)N	0	[]
CC(=NNC1=CC=CC=C1)C(O)=O	CC(=NNc1ccccc1)C(=O)O	6	[4, 5, 6, 7, 8, 9]
OC(=O)C1=CC=C(NC(=O)OCC2=CC=CC=C2)C=C1	OC(=O)c1ccc(NC(=O)OCc2ccccc2)cc1	12	[3, 4, 5, 6, 12, 13, 14, 15, 16, 17, 18, 19]
CC1=CC(=CC(=[O+]1)C)SCC(=O)C2=CC=CC=C2	Cc1[o+]c(C)cc(SCC(=O)c2ccccc2)c1	12	[1, 2, 3, 4, 5, 6, 12, 13, 14, 15, 16, 17]
[O-][N+](=O)C1=CC=C(C=C1)C(=O)C[N+]2=CC=CC=C2	[O-][N+](=O)c1ccc(C(=O)C[n+]2ccccc2)cc1	12	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17]
C(C1=NC2=CC=CC=C2C=C1)[N+]3=C4C=CC=CC4=CC=C3	C([n+]1cccc2c1cccc2)c1nc2ccccc2cc1	20	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
C(C1=C2C=CC=CC2=NC=C1)[N+]3=CC4=C(C=CC=C4)C=C3	C([n+]1ccc2c(c1)cccc2)c1ccnc2ccccc12	20	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
CC1=CC(=C(C=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2)O	Cc1ccc(C(=O)C[n+]2ccc3ccccc3c2)c(O)c1	16	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
N=C1NC(=O)[CH](S1)C2=CC=CC=C2	N=C1NC(=O)C(c2ccccc2)S1	6	[8, 9, 10, 11, 12, 13]
OC(=O)C(=NNC1=CC=CC=C1)C2=CC=CC=C2	OC(=O)C(=NNc1ccccc1)c1ccccc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
OC(=O)C1=CC=C(C=C1)N=NC2=CC=CC=C2	OC(=O)c1ccc(N=Nc2ccccc2)cc1	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
C[N+]1=CC2=C(C=CC=C2)C=C1.Cl[I]Cl	C[n+]1ccc2ccccc2c1.ClICl	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CC1=C(C=CC=C1)C2=CSC(=N)N2	Cc1ccccc1c1[nH]c(=N)sc1	11	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12]
COC1=C(OC)C(=CC(=C1)C(O)=O)OC	COc1cc(C(=O)O)cc(OC)c1OC	6	[2, 3, 6, 7, 8, 9]
OC(=O)CNC(=O)OCC1=CC=CC=C1	OC(=O)CNC(=O)OCc1ccccc1	6	[9, 10, 11, 12, 13, 14]
N[CH](CSCC1=CC=CC=C1)C(O)=O	NC(CSCc1ccccc1)C(=O)O	6	[6, 7, 8, 9, 10, 11]
N=C1NC(=CS1)C2=CC=CC=C2	N=c1[nH]c(c2ccccc2)cs1	11	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
C[CH](NC(=O)C1=CC=C(C=C1)[N+]([O-])=O)C(O)=O	CC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O	6	[6, 7, 8, 9, 10, 11]
CCCCOCC(=O)C1=C(O)C=C(O)C=C1	CCCCOCC(=O)c1ccc(O)cc1O	6	[8, 9, 11, 12, 14, 15]
[O-][N+](=O)C1=C2N=CC=C(Cl)C2=CC=C1Cl	[O-][N+](=O)c1c2nccc(Cl)c2ccc1Cl	10	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13]
OC(=O)[CH](CSSC[CH](NC(=O)C1=CC=C(C=C1)[N+]([O-])=O)C(O)=O)NC(=O)C2=CC=C(C=C2)[N+]([O-])=O	[O-][N+](=O)c1ccc(C(=O)NC(CSSCC(C(=O)O)NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O)cc1	12	[14, 15, 16, 17, 18, 19, 29, 30, 31, 32, 33, 34]
C(C1=NC2=CC=CC=C2C=C1)[N+]3=CC=CC=C3	C([n+]1ccccc1)c1nc2ccccc2cc1	16	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
CCCCCC1=CC=[N+](CC(=O)C2=CC=CC=C2)C=C1	CCCCCc1cc[n+](CC(=O)c2ccccc2)cc1	12	[5, 6, 7, 8, 12, 13, 14, 15, 16, 17, 18, 19]
O=C(C[N+]1=CC=CC=C1)C2=CC=CC=C2	O=C(C[n+]1ccccc1)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
C(CCSC1=CC=CC=C1)CSC2=CC=CC=C2	C(CCSc1ccccc1)CSc1ccccc1	12	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
CC1=CC(=CC(=[O+]1)C)SCC(=O)C2=C(C=CC=C2)[N+]([O-])=O	Cc1[o+]c(C)cc(SCC(=O)c2ccccc2[N+](=O)[O-])c1	12	[1, 2, 3, 4, 5, 6, 12, 13, 14, 15, 16, 17]
C[N+]1=C2C=CC=CC2=CC=C1.Cl[I]Cl	C[n+]1cccc2ccccc12.ClICl	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CC1(C)NC(=N)SC2(C)CCC1CC2	CC1(C)NC(=N)SC2(C)CCC1CC2	0	[]
OC(=O)C1=C(NC(=O)NC2=CC=CC=C2)C=CC=C1	OC(=O)c1ccccc1NC(=O)Nc1ccccc1	12	[3, 4, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
COC1=CC=C(C[CH](C)S[CH](CC(O)=O)C(O)=O)C=C1	COc1ccc(CC(C)SC(CC(=O)O)C(=O)O)cc1	6	[2, 3, 4, 5, 20, 21]
O=C(CCC(=O)NOC(=O)C1=CC=CC=C1)NOC(=O)C2=CC=CC=C2	O=C(CCC(=O)NOC(=O)c1ccccc1)NOC(=O)c1ccccc1	12	[10, 11, 12, 13, 14, 15, 20, 21, 22, 23, 24, 25]
[O-][N+](=O)C1=CC(=C(S[CH]2CCCC[CH]2Cl)C=C1)[N+]([O-])=O	[O-][N+](=O)c1ccc(SC2CCCCC2Cl)c([N+](=O)[O-])c1	6	[3, 4, 5, 6, 17, 18]
ONC(=O)CC1=CC=CC=C1	ONC(=O)Cc1ccccc1	6	[5, 6, 7, 8, 9, 10]
CCOC(=O)NN=CCC	CCOC(=O)NN=CCC	0	[]
[O-][N+](=O)C1=C(Cl)SC=C1	[O-][N+](=O)c1ccsc1Cl	5	[3, 4, 6, 7, 8]
[O-][N+](=O)C=CC1=CC=C(Cl)C=C1	[O-][N+](=O)C=Cc1ccc(Cl)cc1	6	[5, 6, 7, 8, 10, 11]
CC(C)[CH](NC=O)C(O)=O	CC(C)C(NC=O)C(=O)O	0	[]
CC(C)=CC(O)=O	CC(=CC(=O)O)C	0	[]
CCCOP(=S)(OCCC)OP(=S)(OCCC)OCCC	CCCOP(=S)(OCCC)OP(=S)(OCCC)OCCC	0	[]
CC(=O)SC[CH](Br)C(N)=O	CC(=O)SCC(Br)C(=O)N	0	[]
ON1C(=O)NC2=C(C=CC=C2)C1=O	On1c(=O)[nH]c2ccccc2c1=O	10	[1, 2, 4, 5, 6, 7, 8, 9, 10, 11]
OC[C]12OC[CH](O1)[CH](O)[CH](O)[CH]2O	OCC12OCC(O1)C(O)C(O)C2O	0	[]
OC[CH](O)[CH](O)[CH]1OC(=O)[CH](O)[CH]1O	OCC(O)C(C1OC(=O)C(O)C1O)O	0	[]
OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C=O	OCC(O)C(C(C(C(C=O)O)O)O)O	0	[]
CCSC(SCC)[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O	CCSC(C(C(C(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)SCC	0	[]
CCSC(SCC)[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)OC(C)=O	CCSC(SCC)C(OC(=O)C)C(C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)C)OC(=O)C	18	[24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41]
OC[CH](O)[CH](O)[CH]1OC(=O)[CH](O)[CH]1O	OCC(O)C(C1OC(=O)C(O)C1O)O	0	[]
OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O	OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O	0	[]
OC[CH](O)[CH](O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O	OCC(O)C(C1OC(O)C(O)C(O)C1O)O	0	[]
O[CH]1CO[CH](OCC2=CC=CC=C2)[CH](O)[CH]1O	OC1COC(OCc2ccccc2)C(O)C1O	6	[9, 10, 11, 12, 13, 14]
OC[CH](O)[CH](O)[CH](O)[CH](O)C(C=NNC1=CC=CC=C1)=NNC2=CC=CC=C2	OCC(O)C(O)C(O)C(O)C(=NNc1ccccc1)C=NNc1ccccc1	12	[18, 19, 20, 21, 22, 23, 26, 27, 28, 29, 30, 31]
CO[CH]1O[CH]([CH](COC(C)=O)OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O	COC1OC(C(COC(=O)C)OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C	0	[]
OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C(=O)NNC1=CC=CC=C1	OCC(O)C(O)C(O)C(C(O)C(=O)NNc1ccccc1)O	6	[21, 22, 23, 24, 25, 26]
CCSC(SCC)[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)CO	CCSC(C(O)C(O)C(O)C(O)C(C(O)CO)O)SCC	0	[]
CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(=O)[CH](OC(C)=O)[CH]1OC(C)=O	CC(=O)OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C(OC(=O)C)C1OC(=O)C	0	[]
COC1=CC2=C(C=C1OC)[C]34CCN5C[CH]3[CH]6[CH]7[CH](CC(=O)N2[CH]47)OCC=C6C5.OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O	COc1cc2c(C34CCN5CC6=CCOC7CC(=O)N2C3C7C6C4C5)cc1OC.OCC(O)C(O)C(O)C(C(C(=O)O)O)O	6	[2, 3, 4, 5, 6, 7]
OC[CH](O)[CH]1O[CH](OC2=CC=CC=C2)[CH](O)[CH](O)[CH]1O	OCC(O)C1OC(Oc2ccccc2)C(O)C(O)C1O	6	[11, 12, 13, 14, 15, 16]
OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C(C=NNC1=CC=CC=C1)=NNC2=CC=CC=C2	OCC(O)C(O)C(O)C(O)C(O)C(=NNc1ccccc1)C=NNc1ccccc1	12	[21, 22, 23, 24, 25, 26, 29, 30, 31, 32, 33, 34]
O[CH](COC(=O)C1=CC=CC=C1)[CH](O)[CH](O)COC(=O)C2=CC=CC=C2	OC(COC(=O)c1ccccc1)C(O)C(O)COC(=O)c1ccccc1	12	[7, 8, 9, 10, 11, 12, 23, 24, 25, 26, 27, 28]
OC[CH]1O[CH](O[CH]2[CH](CO)O[CH](SC3=CC=CC=C3)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O	OCC1OC(OC2C(CO)OC(Sc3ccccc3)C(O)C2O)C(O)C(O)C1O	6	[18, 19, 20, 21, 22, 23]
CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)C(N)=O	CC(=O)OCC(OC(=O)C)C(OC(=O)C)C(C(C(C(C(=O)N)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	0	[]
OC[CH](O)[CH](O)[CH](O)[CH](O)C=O	OCC(O)C(O)C(C(C=O)O)O	0	[]
CC(=O)O[CH]1CO[CH](OCC2=CC=CC=C2)[CH](OC(C)=O)[CH]1OC(C)=O	CC(=O)OC1COC(OCc2ccccc2)C(OC(=O)C)C1OC(=O)C	6	[12, 13, 14, 15, 16, 17]
OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O	OCC(O)C(O)C(O)C(C(C(C(=O)O)O)O)O	0	[]
OC1=CC2=C(C=C1)C3=C(C=CC=C3)C=C2	Oc1cc2ccc3ccccc3c2cc1	14	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
OC(=O)CCC1=CC2=C(C=C1)C3=C(CC2)C=CC=C3	OC(=O)CCc1cc2CCc3ccccc3c2cc1	12	[5, 6, 7, 8, 9, 10, 11, 12, 15, 16, 17, 18]
OC1=C(C=CC=C1)C(=O)OC2=CC=CC(=C2)OC(=O)C3=C(O)C=CC=C3	Oc1ccccc1C(=O)Oc1cccc(OC(=O)c2ccccc2O)c1	18	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15, 19, 20, 22, 23, 24, 25]
COC1=CC(=C(O)C=C1)C(O)=O	COc1ccc(O)c(C(=O)O)c1	6	[2, 3, 4, 5, 7, 8]
S=C(NC1=CC=CC=C1)C2=CC=CC=C2	S=C(Nc1ccccc1)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
O=C1CCC2=C1C=CC=C2	O=C1CCc2ccccc12	6	[4, 5, 6, 7, 8, 9]
OC(=O)C1=C(I)C(=CC(=C1)I)I	OC(=O)c1c(I)c(I)cc(I)c1	6	[3, 4, 6, 7, 8, 9]
C=CCC#N	C=CCC#N	0	[]
CC(=O)OCC=C(C)CCC=C(C)C	CC(=O)OCC=C(CCC=C(C)C)C	0	[]
OC1=C(Br)C=C(C=C1Br)[N+]([O-])=O	[O-][N+](=O)c1cc(Br)c(O)c(Br)c1	6	[1, 2, 4, 5, 6, 7]
CCCC[CH](O)CC	CCCCC(O)CC	0	[]
CCCCOS(=O)OCCCC	CCCCOS(=O)OCCCC	0	[]
ClCCC#N	ClCCC#N	0	[]
ClCC(Cl)(Cl)C#N	ClCC(Cl)(Cl)C#N	0	[]
CCCCCCN	CCCCCCN	0	[]
CC(=O)OCCOCCOCCOC(C)=O	CC(=O)OCCOCCOCCOC(=O)C	0	[]
OC1=C(C=CC=C1)C=C2NC(=S)NC2=O	Oc1ccccc1C=C1NC(=S)NC1=O	6	[1, 2, 3, 4, 5, 6]
C[CH]1C[CH](C)[CH](C)[CH](CO)C1	OCC1C(C)C(C)CC(C)C1	0	[]
OC1=C(I)C=C(I)C=C1I	Oc1c(I)cc(I)cc1I	6	[1, 2, 4, 5, 7, 8]
OC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O	Oc1ccc2C(=O)c3ccccc3C(=O)c2c1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
CCCCCC=O	CCCCCC=O	0	[]
CCCCNC(N)=O	CCCCNC(=O)N	0	[]
OCCC#N	OCCC#N	0	[]
CC1=CC(=C(C)C=C1)O	Cc1ccc(C)c(O)c1	6	[1, 2, 3, 4, 6, 7]
OC1=C(C=CC=C1Cl)C2=CC=CC=C2	Oc1c(Cl)cccc1c1ccccc1	12	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
CCCC[CH](C)N	CCCCC(C)N	0	[]
NC1=C2C=C(C=C(O)C2=CC=C1)S(O)(=O)=O	Nc1cccc2c(O)cc(S(=O)(=O)O)cc12	10	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11]
CC(C)[CH]1CC[CH](C)C[CH]1O	CC(C)C1C(O)CC(C)CC1	0	[]
CCCC[Sn](Cl)(Cl)CCCC	CCCC[Sn](Cl)(Cl)CCCC	0	[]
CC1=CC(=CC=C1)OP(=S)(OC2=CC(=CC=C2)C)OC3=CC(=CC=C3)C	Cc1cccc(OP(=S)(Oc2cccc(C)c2)Oc2cccc(C)c2)c1	18	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 15, 16, 19, 20, 21, 22, 23, 24]
CCN(CC)CCC[CH](C)N	CCN(CC)CCCC(C)N	0	[]
CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC	CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC	0	[]
OC1=C(O)C=C2C(=C1)OC3=CC(=O)C(=CC3=C2C4=CC=CC=C4)O	Oc1cc2oc3cc(=O)c(O)cc3c(c3ccccc3)c2cc1O	20	[1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
CC(=O)N[N+](C)(C)C	CC(=O)N[N+](C)(C)C	0	[]
[O-][N+](=O)C1=CC2=C(C=C1)C3=C(CC2)C=CC=C3	[O-][N+](=O)c1cc2CCc3ccccc3c2cc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 13, 14, 15, 16]
OS(=O)(=O)C1=CC2=C(C=C1)C3=C(C=CC=C3)C=C2	OS(=O)(=O)c1cc2ccc3ccccc3c2cc1	14	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
CC(=O)C1=CC2=C(C=C1)C3=C(CC2)C=CC=C3	CC(=O)c1cc2CCc3ccccc3c2cc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 13, 14, 15, 16]
NC1=CC2=C(C=C1)C3=C(CC2)C=CC=C3	Nc1ccc2c(CCc3ccccc23)c1	12	[1, 2, 3, 4, 5, 6, 7, 8, 11, 12, 13, 14]
OC1=CC2=C(C=C1)C3=C(CC2)C=CC=C3	Oc1ccc2c(CCc3ccccc23)c1	12	[1, 2, 3, 4, 5, 6, 7, 8, 11, 12, 13, 14]
CC(=O)C1=CC2=C(C=C1)C3=C(CC2)C=C(O)C(=C3)C(C)=O	CC(=O)c1ccc2c(CCc3cc(O)c(C(=O)C)cc23)c1	12	[3, 4, 5, 6, 7, 8, 9, 10, 13, 14, 16, 17]
SCCC1=CC=CC=C1	SCCc1ccccc1	6	[3, 4, 5, 6, 7, 8]
OC(=O)C1=C2C=CC=CC2=NC(=C1)C3=CC=CC=C3	OC(=O)c1cc(c2ccccc2)nc2ccccc12	16	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CCCOCCC#N	CCCOCCC#N	0	[]
NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 15, 16]
[O-][N+](=O)C1=C2C(=O)NC(=O)C2=CC=C1	[O-][N+](=O)c1cccc2C(=O)NC(=O)c12	6	[3, 4, 10, 11, 12, 13]
CC[CH](O)[CH](C)C=O	CCC(O)C(C=O)C	0	[]
N(C1=CC=CC=C1)C2=C3C=CC=CC3=CC=C2	N(c1ccccc1)c1c2c(cccc2)ccc1	16	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
O=C(CCC(=O)OC1=CC=CC=C1)OC2=CC=CC=C2	O=C(CCC(=O)Oc1ccccc1)Oc1ccccc1	12	[7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19]
CC(=NO)C(=NO)C1=CC=CC=C1	CC(=NO)C(=NO)c1ccccc1	6	[7, 8, 9, 10, 11, 12]
OC(=O)C1=CC=CC(=C1)S(O)(=O)=O	OC(=O)c1cccc(S(=O)(=O)O)c1	6	[3, 4, 5, 6, 7, 8]
CCCOC(=O)C1=CC(=C(O)C(=C1)O)O	CCCOC(=O)c1cc(O)c(O)c(O)c1	6	[6, 7, 8, 9, 11, 12]
O[CH](CC1=CC=CC=C1)C(O)=O	OC(=O)C(O)Cc1ccccc1	6	[4, 5, 6, 7, 8, 9]
C1CN(CCO1)C2=CC=CC=C2	C1CN(c2ccccc2)CCO1	6	[6, 7, 8, 9, 10, 11]
CC1=NN(C(=O)C1)C2=CC=CC=C2	CC1=NN(c2ccccc2)C(=O)C1	6	[7, 8, 9, 10, 11, 12]
[O-][N+](=O)C1=CC2=C(NC(=S)S2)C=C1	[O-][N+](=O)c1ccc2[nH]c(=S)sc2c1	9	[3, 4, 5, 6, 7, 8, 10, 11, 12]
[O-][N+](=O)C1=CC2=C(C=C1)C(=O)NC2=O	[O-][N+](=O)c1ccc2C(=O)NC(=O)c2c1	6	[3, 4, 5, 6, 7, 8]
#CC1=C2NC(=C1CCC(O)=O)C=C3N=C(C=C4NC(=CC5=NC(=C2)C(=C5C)C=C)C(=C4C)C=C)C(=C3CCC(O)=O)C	C=Cc1c(C)c2[nH]c1cc1C(C)=C(C=C)c(cc3[nH]c(cc4C(CCC(=O)O)=C(C)c(c2)n4)c(CCC(=O)O)c3C)n1	20	[1, 2, 3, 4, 5, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 29, 30]
CC(=O)OC1=CC=C(C=C1)[N+]([O-])=O	CC(=O)Oc1ccc([N+](=O)[O-])cc1	6	[4, 5, 6, 7, 8, 9]
FC1(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	FC1(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	0	[]
COC(=O)CCl	COC(=O)CCl	0	[]
OCCOCCOCCCl	OCCOCCOCCCl	0	[]
CCCCCC[CH](O)CCC	CCCCCCC(O)CCC	0	[]
OC(=O)CCBr	OC(=O)CCBr	0	[]
OC(=O)C(Cl)=C(Cl)Cl	OC(=O)C(=C(Cl)Cl)Cl	0	[]
FC1(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	FC1(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	0	[]
BrCCCOC1=CC=CC=C1	BrCCCOc1ccccc1	6	[5, 6, 7, 8, 9, 10]
COC(=O)CBr	COC(=O)CBr	0	[]
ClC1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2	Clc1ccc(C=CC(=O)c2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 15, 16]
ClCCOCCOC1=CC=C(C=C1)C2CCCCC2	ClCCOCCOc1ccc(C2CCCCC2)cc1	6	[7, 8, 9, 10, 11, 12]
CC(=O)C(Cl)(Cl)Cl	CC(=O)C(Cl)(Cl)Cl	0	[]
CCCCOCCOC(=O)CCl	CCCCOCCOC(=O)CCl	0	[]
C[CH](O)COC1=C(Cl)C=C(Cl)C=C1	CC(O)COc1ccc(Cl)cc1Cl	6	[6, 7, 9, 10, 12, 13]
OCCOCCCl	OCCOCCCl	0	[]
CCCCOP(Cl)(=O)OCCCC	CCCCOP(=O)(Cl)OCCCC	0	[]
CCOP(=S)(OCC)OCC	CCOP(=S)(OCC)OCC	0	[]
ClC1=C(Cl)C=C(C=C1)S(Cl)(=O)=O	Clc1ccc(S(=O)(=O)Cl)cc1Cl	6	[1, 2, 4, 5, 6, 7]
CN(C)CCO	CN(C)CCO	0	[]
CC(C)(C)C1=CC=C(OP(=O)(OC2=CC=C(C=C2)C(C)(C)C)OC3=C(C=C(C=C3)C(C)(C)C)C4=CC=CC=C4)C=C1	CC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)C)cc2)Oc2ccc(C(C)(C)C)cc2c2ccccc2)cc1	24	[4, 5, 6, 7, 12, 13, 14, 15, 16, 17, 23, 24, 25, 26, 27, 28, 33, 34, 35, 36, 37, 38, 39, 40]
OC(=O)C(Cl)Cl	OC(=O)C(Cl)Cl	0	[]
ClC1=CC(=C(OC(=O)OCCOCCOC(=O)OC2=C(Cl)C=C(Cl)C(=C2)Cl)C=C1Cl)Cl	O=C(OCCOCCOC(=O)Oc1cc(Cl)c(Cl)cc1Cl)Oc1cc(Cl)c(Cl)cc1Cl	12	[1, 2, 3, 4, 18, 19, 21, 22, 24, 25, 27, 28]
CC(=O)CC(=O)NC1=CC=CC=C1	CC(=O)CC(=O)Nc1ccccc1	6	[7, 8, 9, 10, 11, 12]
ClC1=CC=C(OC(=O)OCC=C)C=C1	Clc1ccc(OC(=O)OCC=C)cc1	6	[1, 2, 3, 4, 12, 13]
CCCCCC[CH](CC=CCCCCCCCC(=O)OC[CH](C)OC(C)=O)OC(C)=O	CCCCCCC(CC=CCCCCCCCC(=O)OCC(C)OC(=O)C)OC(=O)C	0	[]
O=C1N(C2=CC3=C(C=CC=C3)C=C2)C(=O)C4=C1C=CC=C4	c1ccc2cc(N3C(=O)c4ccccc4C3=O)ccc2c1	16	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 15, 16, 17, 18, 19, 20]
CO[CH]1OCCC[CH]1Br	COC1OCCCC1Br	0	[]
ClCCOCCOC1=C(Cl)C=C(Cl)C=C1Cl	ClCCOCCOc1c(Cl)cc(Cl)cc1Cl	6	[7, 8, 10, 11, 13, 14]
ClC1=C(Cl)[C]2(Cl)[C]3(Cl)C(=C(Cl)[C](Cl)(C3=O)[C]2(Cl)C1=O)Cl	ClC1=C(Cl)C2(Cl)C3(Cl)C(=O)C(Cl)(C(Cl)=C3Cl)C2(Cl)C1=O	0	[]
CCCCC(CC)COP(=O)OCC(CC)CCCC	CCCCC(CC)COP(=O)OCC(CC)CCCC	0	[]
CCOP(=O)OCC	CCOP(=O)OCC	0	[]
CCCCOP(=O)(CCCC)OCCCC	CCCCOP(=O)(CCCC)OCCCC	0	[]
ClP1(=NP(=NP(=N1)(Cl)Cl)(Cl)Cl)Cl	ClP1(Cl)=NP(Cl)(Cl)=NP(Cl)(Cl)=N1	0	[]
CCCCOP(=O)OCCCC	CCCCOP(=O)OCCCC	0	[]
CCOP(=O)(OCC)C(=O)C1=CC=CC=C1	CCOP(=O)(OCC)C(=O)c1ccccc1	6	[10, 11, 12, 13, 14, 15]
OP(=O)C1=CC=CC=C1	OP(=O)c1ccccc1	6	[3, 4, 5, 6, 7, 8]
CCOP(=O)(CC)OCC	CCOP(=O)(CC)OCC	0	[]
CCOP(=O)(CCBr)OCC	CCOP(=O)(CCBr)OCC	0	[]
CCCCNC1=CC=C(C=C1)C2=CC=C(NCCCC)C=C2	CCCCNc1ccc(c2ccc(NCCCC)cc2)cc1	12	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 20, 21]
CCNC1=CC=C(C=C1)C2=CC=C(NCC)C=C2	CCNc1ccc(c2ccc(NCC)cc2)cc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 16, 17]
CCCCOP(OCCCC)OCCCC	CCCCOP(OCCCC)OCCCC	0	[]
COP(O)(=O)OC	COP(=O)(O)OC	0	[]
CCOP(=O)(OCC)OCC	CCOP(=O)(OCC)OCC	0	[]
CCN(CC)CC.OP(=O)(C(=O)NC1=CC=C(Cl)C=C1)C2=CC=CC=C2	CCN(CC)CC.OP(=O)(C(=O)Nc1ccc(Cl)cc1)c1ccccc1	12	[13, 14, 15, 16, 18, 19, 20, 21, 22, 23, 24, 25]
CC(=O)CC(C)=O	CC(=O)CC(=O)C	0	[]
CC(C)C[CH](C)O[P](S)(=S)O[CH](C)CC(C)C	CC(C)CC(C)OP(=S)(S)OC(C)CC(C)C	0	[]
CCCCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCCCC	0	[]
CC(C)(C[N+]([O-])=O)C[N+]([O-])=O	CC(C)(C[N+](=O)[O-])C[N+](=O)[O-]	0	[]
C1CSC2=C(C1)C3=C(C=CC=C3)C=C2	C1CSc2ccc3ccccc3c2C1	10	[3, 4, 6, 7, 8, 9, 10, 11, 12, 13]
OS(=O)(=O)[CH](F)C(=O)C1=CC=CC=C1	OS(=O)(=O)C(F)C(=O)c1ccccc1	6	[9, 10, 11, 12, 13, 14]
CC(=C)C(=O)NCNC(=O)C(C)=C	CC(=C)C(=O)NCNC(=O)C(=C)C	0	[]
ON=C1C2=C(C=CC=C2)S(=O)(=O)C3=CC=CC=C13	ON=C1c2ccccc2S(=O)(=O)c2ccccc12	12	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17]
OS(=O)(=O)CCCCBr	OS(=O)(=O)CCCCBr	0	[]
BrCCN1C(=O)C2=C(C=CC=C2)C1=O	BrCCN1C(=O)c2ccccc2C1=O	6	[6, 7, 8, 9, 10, 11]
S(SC1=CC=CC=C1)C2=CC=CC=C2	c1ccc(SSc2ccccc2)cc1	12	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
CC(=O)C(CCC#N)(CCC#N)C(C)=O	N#CCCC(CCC#N)(C(=O)C)C(=O)C	0	[]
CC(=C)C(=O)NCO	CC(=C)C(=O)NCO	0	[]
CS(=O)(=O)C(Cl)(Cl)Cl	CS(=O)(=O)C(Cl)(Cl)Cl	0	[]
CC1=CC=C(C=C1)S(=O)(=O)C2=C(N)C=CC=C2	Cc1ccc(S(=O)(=O)c2c(N)cccc2)cc1	12	[1, 2, 3, 4, 5, 6, 10, 11, 13, 14, 15, 16]
OCC(CO)([N+]([O-])=O)[N+]([O-])=O	OCC(CO)([N+](=O)[O-])[N+](=O)[O-]	0	[]
CCS(O)(=O)=O	CCS(=O)(=O)O	0	[]
[O-][N+](=O)C(Br)(Br)CCC(Br)(Br)[N+]([O-])=O	[O-][N+](=O)C(Br)(Br)CCC(Br)(Br)[N+](=O)[O-]	0	[]
[O-][N+](=O)C1=CC(=CC(=C1)C(Cl)=O)[N+]([O-])=O	[O-][N+](=O)c1cc(C(=O)Cl)cc([N+](=O)[O-])c1	6	[3, 4, 5, 6, 7, 8]
O=C(CS(=O)(=O)C1=CC=CC=C1)C2=CC=CC=C2	O=C(CS(=O)(=O)c1ccccc1)c1ccccc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
CC1=CC=C(SCCSC2=CC=C(C)C=C2)C=C1	Cc1ccc(SCCSc2ccc(C)cc2)cc1	12	[1, 2, 3, 4, 9, 10, 11, 12, 14, 15, 16, 17]
CCOC(=O)[CH](SC1=CC=C(C)C=C1)[CH](SC2=CC=C(C)C=C2)C(=O)OCC	CCOC(=O)C(Sc1ccc(C)cc1)C(Sc1ccc(C)cc1)C(=O)OCC	12	[8, 9, 10, 11, 13, 14, 18, 19, 20, 21, 23, 24]
OC(=O)CCSC1=C(C=CC=C1)[N+]([O-])=O	[O-][N+](=O)c1ccccc1SCCC(=O)O	6	[6, 7, 8, 9, 10, 11]
COC1=CC=C(C=C1)C2=CC=CC=N2.OC3=C(C=C(C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O	COc1ccc(c2ncccc2)cc1.[O-][N+](=O)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	18	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 15, 16, 17, 18, 19, 20]
OS(=O)(=O)CC(=O)C1=CC=C(C=C1)C(=O)CS(O)(=O)=O	OS(=O)(=O)CC(=O)c1ccc(C(=O)CS(=O)(=O)O)cc1	6	[7, 8, 9, 10, 11, 12]
C[N+](C)(C)C=CC1=CC=CC=C1	C[N+](C)(C)C=Cc1ccccc1	6	[6, 7, 8, 9, 10, 11]
OS(=O)(=O)CC(S(O)(=O)=O)S(O)(=O)=O	OS(=O)(=O)CC(S(=O)(=O)O)S(=O)(=O)O	0	[]
CS(=O)(=O)C[CH](O)C1=CC=CC=C1	CS(=O)(=O)CC(O)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
OS(=O)(=O)CC(=O)C1=CC=CC(=C1)C(=O)CS(O)(=O)=O	OS(=O)(=O)CC(=O)c1cccc(C(=O)CS(=O)(=O)O)c1	6	[7, 8, 9, 10, 11, 12]
CC1=CC=C(C=C1)S(=O)(=O)CCS(C)(=O)=O	Cc1ccc(S(=O)(=O)CCS(=O)(=O)C)cc1	6	[1, 2, 3, 4, 5, 6]
O=S1(=O)CCCC2=C1C=CC3=CC=CC=C23	O=S1(=O)CCCc2c3c(cccc3)ccc12	10	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
CC1(C)CS(=O)(=O)CC1=O	O=C1C(C)(C)CS(=O)(=O)C1	0	[]
O=S1(=O)CCC2=C1C=CC3=CC=CC=C23	O=S1(=O)CCc2c3ccccc3ccc12	10	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CC1=CC=C(SC=C(SC2=CC=C(C)C=C2)SC3=CC=C(C)C=C3)C=C1	Cc1ccc(SC=C(Sc2ccc(C)cc2)Sc2ccc(C)cc2)cc1	18	[1, 2, 3, 4, 9, 10, 11, 12, 14, 15, 17, 18, 19, 20, 22, 23, 24, 25]
CCOC(=O)C(CCCCS(O)(=O)=O)C(=O)OCC	CCOC(=O)C(CCCCS(=O)(=O)O)C(=O)OCC	0	[]
O=S(=O)(C#CC1=CC=CC=C1)C2=CC=CC=C2	c1ccc(C#CS(=O)(=O)c2ccccc2)cc1	12	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
Br[CH]([CH](Br)C(=O)C1=CC=CC=C1)C2=CC=CC=C2	BrC(c1ccccc1)C(Br)C(=O)c1ccccc1	12	[8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
O=S(=O)(CCS(=O)(=O)C1=CC=CC=C1)C2=CC=CC=C2	O=S(=O)(CCS(=O)(=O)c1ccccc1)c1ccccc1	12	[8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
CC(C)(CS(C)(=O)=O)C(O)=O	CC(C)(CS(=O)(=O)C)C(=O)O	0	[]
CC1=C(Cl)C(=C(Cl)C(=C1Cl)C)C	Cc1c(Cl)c(C)c(Cl)c(C)c1Cl	6	[1, 2, 4, 5, 7, 8]
N#CCSC1=CC2=C(C=CC=C2)C=C1	N#CCSc1ccc2ccccc2c1	10	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
CC1=CC=C(C=C1)S(=O)(=O)[CH](CCS(C)(=O)=O)C(=O)C2=CC=CC=C2	Cc1ccc(S(=O)(=O)C(CCS(=O)(=O)C)C(=O)c2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 20, 21, 22, 23, 24, 25]
CC1=CC(=C(SC2=C(C)C=C(C)C=C2C)C(=C1)C)C	Cc1cc(C)c(Sc2c(C)cc(C)cc2C)c(C)c1	12	[1, 2, 3, 4, 6, 7, 9, 10, 12, 13, 15, 16]
CC1=CC=C(C=C1)S(C)(=O)=O	Cc1ccc(S(=O)(=O)C)cc1	6	[1, 2, 3, 4, 5, 6]
CC(C)([N+]([O-])=O)C(C)([N+]([O-])=O)[N+]([O-])=O	CC(C)(C(C)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	0	[]
CC1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2	Cc1ccc(S(=O)(=O)c2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15]
O=S1(=O)CCCCC2=CC=CC=C12	O=S1(=O)CCCCc2ccccc12	6	[7, 8, 9, 10, 11, 12]
Br[CH]1CS(=O)(=O)CCC2=C1C=CC=C2	BrC1CS(=O)(=O)CCc2ccccc12	6	[9, 10, 11, 12, 13, 14]
ClCS(=O)(=O)C(Cl)(Cl)Cl	ClCS(=O)(=O)C(Cl)(Cl)Cl	0	[]
CC1=C(C=CC(=C1)Br)S(=O)(=O)C2=CC=CC=C2	Cc1cc(Br)ccc1S(=O)(=O)c1ccccc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 15, 16]
O=C1C2=C(C=CC=C2)S(=O)(=O)C3=CC=CC=C13	O=C1c2ccccc2S(=O)(=O)c2ccccc12	12	[2, 3, 4, 5, 6, 7, 11, 12, 13, 14, 15, 16]
Cl[CH]1CS(=O)(=O)CCC2=C1C=CC=C2	ClC1CS(=O)(=O)CCc2ccccc12	6	[9, 10, 11, 12, 13, 14]
OC(=O)C1=CC=C(S1)S(=O)(=O)C2=CC=CC=C2	OC(=O)c1sc(S(=O)(=O)c2ccccc2)cc1	11	[3, 4, 5, 6, 7, 11, 12, 13, 14, 15, 16]
BrC1=C(C=CC=C1)S(=O)(=O)C2=CC=CC=C2	Brc1ccccc1S(=O)(=O)c1ccccc1	12	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15]
OC(=O)CCCSC1=CC2=C(C=CC=C2)C=C1	OC(=O)CCCSc1ccc2ccccc2c1	10	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
CC1=CC=C(S1)S(=O)(=O)C2=CC=CC=C2	Cc1sc(S(=O)(=O)c2ccccc2)cc1	11	[1, 2, 3, 4, 5, 9, 10, 11, 12, 13, 14]
OC(=O)CSC1=CC2=C(C=CC=C2)C=C1	OC(=O)CSc1ccc2ccccc2c1	10	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CS(=O)(=O)CC(=O)C1=CC=CC=C1	CS(=O)(=O)CC(=O)c1ccccc1	6	[7, 8, 9, 10, 11, 12]
OS(=O)(=O)CCCC1=C2C=CC=CC2=CC=C1	OS(=O)(=O)CCCc1cccc2ccccc12	10	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
CCCCCCCCS(O)(=O)=O	CCCCCCCCS(=O)(=O)O	0	[]
OS(=O)(=O)CCCCCCC1=CC=CC=C1	OS(=O)(=O)CCCCCCc1ccccc1	6	[10, 11, 12, 13, 14, 15]
CC1=CC=C(SC=CSC2=CC=C(C)C=C2)C=C1	Cc1ccc(SC=CSc2ccc(C)cc2)cc1	12	[1, 2, 3, 4, 9, 10, 11, 12, 14, 15, 16, 17]
CCOCCCCS(O)(=O)=O	CCOCCCCS(=O)(=O)O	0	[]
CC1=CC(=C(C)C=C1)CCCCS(O)(=O)=O	Cc1ccc(C)c(CCCCS(=O)(=O)O)c1	6	[1, 2, 3, 4, 6, 7]
CCO[CH](C)CCCS(O)(=O)=O	CCOC(C)CCCS(=O)(=O)O	0	[]
OC(=O)C1=C(C=CC=C1Br)S(=O)(=O)C2=CC=CC=C2	OC(=O)c1c(Br)cccc1S(=O)(=O)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 13, 14, 15, 16, 17, 18]
CS(=O)(=O)CC(O)(C1=CC=CC=C1)C2=CC=CC=C2	CS(=O)(=O)CC(O)(c1ccccc1)c1ccccc1	12	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CC1=CC=C(C=C1)S(=O)(=O)C(C)(C)C	Cc1ccc(S(=O)(=O)C(C)(C)C)cc1	6	[1, 2, 3, 4, 5, 6]
O=C1N(CCN2C(=O)C3=CC=CC=C3C2=O)C(=O)C4=C1C=CC=C4	O=C1N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccccc12	12	[8, 9, 10, 11, 12, 13, 18, 19, 20, 21, 22, 23]
CC1=CC=C(C=C1)[CH](CS(=O)(=O)C2=CC=C(C)C=C2)C3=CC=CC=C3	Cc1ccc(C(CS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1	18	[1, 2, 3, 4, 5, 6, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23, 24, 25]
CC1=CC=C(C=C1)S(F)(=O)=O	Cc1ccc(S(=O)(=O)F)cc1	6	[1, 2, 3, 4, 5, 6]
OCCCCCS(O)(=O)=O	OCCCCCS(=O)(=O)O	0	[]
OS(=O)(=O)CC1=C2C=CC=CC2=CC=C1	OS(=O)(=O)Cc1cccc2ccccc12	10	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
OC(=O)C=CC(O)=O	OC(=O)C=CC(=O)O	0	[]
COC1=C(OC)C=C(CC(O)=O)C=C1	COc1ccc(CC(=O)O)cc1OC	6	[2, 3, 6, 7, 12, 13]
CCCCOC1=CC=C(OCCCC)C=C1	CCCCOc1ccc(OCCCC)cc1	6	[5, 6, 7, 8, 14, 15]
C[N+]1=C2C=C(N)C=CC2=CC3=C1C=C(N)C=C3	C[n+]1c2cc(N)ccc2cc2ccc(N)cc12	14	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 15, 16]
OC(=O)C=CC1=CC=C(Cl)C=C1	OC(=O)C=Cc1ccc(Cl)cc1	6	[5, 6, 7, 8, 10, 11]
CC1=NC(=C2C=CC=CC2=N1)O	Cc1nc(O)c2ccccc2n1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
NC1=NC(=C(N)C(=N1)O)O.OS(O)(=O)=O	Nc1nc(O)c(N)c(O)n1.OS(=O)(=O)O	6	[1, 2, 3, 4, 6, 7]
CC1=CC(=C(N)C=C1)[N+]([O-])=O	Cc1ccc(N)c([N+](=O)[O-])c1	6	[1, 2, 3, 4, 6, 7]
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O	OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O	0	[]
CC(=O)N1C(=O)C(=O)C2=C1C=CC=C2	CC(=O)N1C(=O)C(=O)c2c1cccc2	6	[8, 9, 10, 11, 12, 13]
O=C(NNC(=O)C1=CC=CC=C1)C2=CC=CC=C2	O=C(NNC(=O)c1ccccc1)c1ccccc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
NC(=O)NNC1=CC=CC=C1	NC(=O)NNc1ccccc1	6	[5, 6, 7, 8, 9, 10]
CC(=O)N1CCOCC1	CC(=O)N1CCOCC1	0	[]
O=C1NC2NC(=O)NC2N1	O=C1NC2NC(=O)NC2N1	0	[]
CC(=O)NC(N)=O	CC(=O)NC(=O)N	0	[]
CC(=O)C(C)(CCC#N)CCC#N	CC(=O)C(C)(CCC#N)CCC#N	0	[]
CCN(CC)C(=O)C1=CC=C(C=C1)[N+]([O-])=O	CCN(CC)C(=O)c1ccc([N+](=O)[O-])cc1	6	[7, 8, 9, 10, 11, 12]
O=C1N(C2=CC=CC=C2)C(=O)C3=C1C=CC=C3	O=C1N(c2ccccc2)C(=O)c2ccccc12	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
NC(=O)C(N)=O	NC(=O)C(=O)N	0	[]
O=C1N(CC2=CC=CC=C2)C(=O)C3=C1C=CC=C3	O=C1N(Cc2ccccc2)C(=O)c2ccccc12	12	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
CCCN1C(=O)C2=C(C=CC=C2)C1=O	CCCN1C(=O)c2ccccc2C1=O	6	[6, 7, 8, 9, 10, 11]
OCCN1C(=O)C2=C(C=CC=C2)C1=O	OCCN1C(=O)c2ccccc2C1=O	6	[6, 7, 8, 9, 10, 11]
CCN1C(=O)C2=C(C=CC=C2)C1=O	CCN1C(=O)c2ccccc2C1=O	6	[5, 6, 7, 8, 9, 10]
CN(C)C1=CC=C(C=C1)N=O	CN(C)c1ccc(N=O)cc1	6	[3, 4, 5, 6, 7, 8]
CCCCCCCCCCCCCCCCNC(=O)[CH](C)O	CCCCCCCCCCCCCCCCNC(=O)C(C)O	0	[]
CCCCCCCCCCCCCCNC(=O)[CH](C)O	CCCCCCCCCCCCCCNC(=O)C(C)O	0	[]
CCCCCNC(=O)[CH](C)O	CCCCCNC(=O)C(C)O	0	[]
CC(C)CCNC(=O)[CH](C)O	CC(C)CCNC(=O)C(C)O	0	[]
CCOC(=O)C1=C(C)NC(=O)N[CH]1C2=CC=CC=C2	CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1	6	[14, 15, 16, 17, 18, 19]
NC(=O)NC1=CC=CC=C1	NC(=O)Nc1ccccc1	6	[4, 5, 6, 7, 8, 9]
C[CH]1CCC[C]2(C)[CH]1CCC3=C2C=CC(=C3)C(C)C	CC(C)c1ccc2C3(C)CCCC(C)C3CCc2c1	6	[12, 13, 14, 15, 16, 17]
CC1=NC2=C(C=CC=C2)C(=O)N1C3=CC=C(C=C3)C4=CC=C(N)C=C4	Cc1nc2ccccc2c(=O)n1c1ccc(c2ccc(N)cc2)cc1	22	[1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 23, 24]
OC(=O)C1=CC(=C2C=CC=CC2=N1)C(O)=O	OC(=O)c1nc2ccccc2c(C(=O)O)c1	10	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
COC1=CC(=C2N=CC=CC2=C1O)[N+]([O-])=O	COc1cc([N+](=O)[O-])c2ncccc2c1O	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
OC1=C(C2=C(Cl)C=C(Cl)C=C2)S(=O)(=O)C(=C1O)C3=C(Cl)C=C(Cl)C=C3	Clc1ccc(C2=C(O)C(O)=C(c3ccc(Cl)cc3Cl)S2(=O)=O)c(Cl)c1	12	[3, 4, 6, 7, 9, 10, 17, 18, 20, 21, 23, 24]
OCCCSCCO	OCCCSCCO	0	[]
O=S1(=O)CS(=O)(=O)CS(=O)(=O)C1	O=S1(=O)CS(=O)(=O)CS(=O)(=O)C1	0	[]
OC(=O)C1=C(O)C=CC(=C1)I	OC(=O)c1cc(I)ccc1O	6	[3, 4, 6, 7, 8, 9]
OS(=O)(=O)OCC=C	OS(=O)(=O)OCC=C	0	[]
CC(C)OC(=O)OC1=C(Cl)C(=C(Cl)C(=C1Cl)Cl)Cl	CC(C)OC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	6	[7, 8, 10, 11, 13, 14]
C[CH](O)C[Hg]I	CC(O)C[Hg]I	0	[]
CC[CH](C)OC(S)=S	CCC(C)OC(=S)S	0	[]
CCC(C)(C)C1=CC(=C(O)C=C1)Cl	CCC(C)(C)c1ccc(O)c(Cl)c1	6	[5, 6, 7, 8, 10, 11]
O[CH](C1=CC=CC=C1)C(Cl)(Cl)Cl	OC(c1ccccc1)C(Cl)(Cl)Cl	6	[3, 4, 5, 6, 7, 8]
ClC1=CC(=C(COC(=O)OCC2=C(Cl)C=C(Cl)C=C2)C=C1)Cl	Clc1ccc(COC(=O)OCc2ccc(Cl)cc2Cl)c(Cl)c1	12	[1, 2, 3, 4, 11, 12, 14, 15, 17, 18, 19, 20]
ClC(Cl)(Cl)C1OCOC(OCO1)C(Cl)(Cl)Cl	ClC(Cl)(Cl)C1OCOC(C(Cl)(Cl)Cl)OCO1	0	[]
CCCC[CH](CC)C(=O)O[CH](C)C(=O)NC1=CC=CC=C1	CCCCC(CC)C(=O)OC(C)C(=O)Nc1ccccc1	6	[17, 18, 19, 20, 21, 22]
CC1(C)[CH](CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(=O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O)O[CH]6O[CH]([CH](O)[CH](O)[CH]6O[CH]7O[CH]([CH](O)[CH](O)[CH]7O)C(O)=O)C(O)=O	CC1(C)C(OC2C(OC3C(O)C(O)C(O)C(C(=O)O)O3)C(O)C(O)C(C(=O)O)O2)CCC2(C)C1CCC1(C)C3(C)C(=CC(=O)C21)C1CC(C)(C(=O)O)CCC1(C)CC3	0	[]
O[CH]1[CH](OC2=C(C(=CC(=C2)O)O)C1=O)C3=CC=C(O)C(=C3)O	Oc1cc(O)c2c(OC(c3ccc(O)c(O)c3)C(O)C2=O)c1	12	[6, 7, 8, 9, 10, 11, 16, 17, 18, 19, 21, 22]
CC1(C)[CH](C[CH]1C(O)=O)CC(O)=O	OC(=O)CC1CC(C(=O)O)C1(C)C	0	[]
OC(=O)C1=C2C=CC=CC2=CC=C1O	OC(=O)c1c(O)ccc2ccccc12	10	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
OCCC[CH]1CCCO1	OCCCC1OCCC1	0	[]
CC1=CC(=C(C=C1O)C2=C(O)C=C(C)C(=C2)O)O	Cc1cc(O)c(c2cc(O)c(C)cc2O)cc1O	12	[1, 2, 3, 4, 5, 6, 8, 9, 11, 12, 14, 15]
O=C1C=CC(=O)C(=C1)C2=CC=CC=C2	O=C1C=CC(=O)C(c2ccccc2)=C1	6	[8, 9, 10, 11, 12, 13]
CC(=O)OC1=CC(=C(OC(C)=O)C=C1)C(O)=O	CC(=O)Oc1ccc(OC(=O)C)c(C(=O)O)c1	6	[4, 5, 6, 7, 12, 13]
O=C([CH]1CC2=CC=CC=C2C1=O)C3=CC=CC=C3	O=C(C1Cc2ccccc2C1=O)c1ccccc1	12	[5, 6, 7, 8, 9, 10, 13, 14, 15, 16, 17, 18]
CC(C)[CH](OC(C)=O)C(C)(C)COC(C)=O	CC(C)C(C(C)(C)COC(=O)C)OC(=O)C	0	[]
CCCC(=O)OC(CC)OC(=O)CCC	CCCC(=O)OC(CC)OC(=O)CCC	0	[]
CC(C)CC1=[O+][Cu]2([O+]=C(C)C1)[O+]=C(C)CC(=[O+]2)CC(C)C	CC(C)CC1=[O+][Cu]2([O+]=C(C)C1)[O+]=C(C)CC(CC(C)C)=[O+]2	0	[]
OC[CH]1OCO[CH]2[CH]1OCO[CH]2C(O)=O	OCC1OCOC2C(C(=O)O)OCOC12	0	[]
OC(=O)C1=C(O)C=C(O)C(=C1)O	OC(=O)c1cc(O)c(O)cc1O	6	[3, 4, 6, 7, 9, 10]
CC1(C)CC(=CC1=O)C2=CC=CC=C2	CC1(C)CC(c2ccccc2)=CC1=O	6	[8, 9, 10, 11, 12, 13]
CCOC(=O)C1=C(OC(=O)OC2=C(C=CC=C2)C(=O)OCC)C=CC=C1	CCOC(=O)c1ccccc1OC(=O)Oc1ccccc1C(=O)OCC	12	[5, 6, 11, 12, 13, 14, 15, 16, 22, 23, 24, 25]
C[CH](O)COC1=CC=C(C=C1)C2CCCCC2	CC(O)COc1ccc(C2CCCCC2)cc1	6	[6, 7, 8, 9, 10, 11]
CCCC1=CC(=CC=C1O)C2=CC=C(O)C(=C2)CCC	CCCc1cc(c2ccc(O)c(CCC)c2)ccc1O	12	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 15, 16]
OC1=CC(=C(O)C=C1)O	Oc1ccc(O)c(O)c1	6	[1, 2, 3, 4, 6, 7]
O[CH]1CC2=C(O)C=C(O)C=C2O[CH]1C3=CC=C(O)C(=C3)O	Oc1cc(O)c2CC(O)C(c3ccc(O)c(O)c3)Oc2c1	12	[4, 5, 7, 8, 10, 11, 15, 16, 17, 18, 20, 21]
O=C(C1=CC=CC=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4	O=C(c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1	24	[2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
COC1=C(O)C=CC(=C1)C=CC(O)=O	COc1cc(C=CC(=O)O)ccc1O	6	[2, 3, 5, 6, 7, 8]
CC[CH]1C(=O)C(=C(C2=CC=CC=C2)[C]1(O)C3=CC=CC=C3)CC	CCC1=C(c2ccccc2)C(O)(c2ccccc2)C(CC)C1=O	12	[8, 9, 10, 11, 12, 13, 16, 17, 18, 19, 20, 21]
O=C([CH]1CCC=C1C2=CC=CC=C2)C3=CC=CC=C3	O=C(C1CCC=C1c1ccccc1)c1ccccc1	12	[8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
O=C1OC(=CC2=CC=CC=C2)C3=C1C=CC=C3	O=C1OC(=Cc2ccccc2)c2ccccc12	12	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
O=C1CC2=C(C=CC=C2)C(=O)O1	O=C1Cc2ccccc2C(=O)O1	6	[3, 4, 5, 6, 7, 8]
CCOC1=CC(=O)CCC1	CCOC1=CC(=O)CCC1	0	[]
CC1(C)CC(=O)OC(=O)C1	CC1(C)CC(=O)OC(=O)C1	0	[]
CC1(C)[CH]2CC[CH](CC(O)=O)[CH]1C2	CC1(C)C2CC1C(CC(=O)O)CC2	0	[]
CC1=C(O)C(=O)C=CO1	Cc1occc(=O)c1O	6	[1, 2, 4, 6, 7, 8]
OC(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2	OC(=O)C(O)(c1ccccc1)c1ccccc1	12	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
OC1=CC=C(C=C1)C(=O)C2=CC=C(O)C=C2	Oc1ccc(C(=O)c2ccc(O)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 14, 15]
OC1=CC=C(C=C1)C(=O)C2=C(O)C=CC=C2	Oc1ccc(C(=O)c2c(O)cccc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 12, 13, 14, 15]
OC[CH]1O[CH](OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(=CC(=C2)O)O)[CH](O)[CH](O)[CH]1O	OCC1OC(Oc2c(C(=O)CCc3ccc(O)cc3)c(O)cc(O)c2)C(O)C(O)C1O	12	[8, 9, 14, 15, 16, 17, 19, 20, 21, 22, 23, 24]
CCC(=O)C1=CC=C(O)C=C1	CCC(=O)c1ccc(O)cc1	6	[4, 5, 6, 7, 9, 10]
CCCCCC[CH](O)CC=CCCCCCCCC(O)=O	CCCCCCC(O)CC=CCCCCCCCC(=O)O	0	[]
OC(=O)CCCCCCCCC=C	OC(=O)CCCCCCCCC=C	0	[]
SC1=C(Br)C=C(Br)C=C1Br	Sc1c(Br)cc(Br)cc1Br	6	[1, 2, 4, 5, 7, 8]
ClC1=C(Cl)C2=C(S1)C=CC=C2	Clc1sc2ccccc2c1Cl	9	[1, 2, 4, 5, 6, 7, 8, 9, 10]
CC1=C(CCl)C=C(CCl)C(=C1)C	ClCc1cc(CCl)c(C)cc1C	6	[1, 2, 5, 6, 9, 10]
CC1=CC=C(C=C1)[Sb](C2=CC=C(C)C=C2)C3=CC=C(C)C=C3	Cc1ccc([Sb](c2ccc(C)cc2)c2ccc(C)cc2)cc1	18	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 13, 14, 15, 16, 17, 18, 20, 21]
O=C1CCCC[CH]1C#N	O=C1CCCCC1C#N	0	[]
C1C2=C(C=CC=C2)C(=C1C3=CC=CC=C3)C4=CC=CC=C4	C1c2ccccc2C(c2ccccc2)=C1c1ccccc1	18	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
S1C2=CC=CC=C2C3=CC=CC=C13	s1c2ccccc2c2ccccc12	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C1=CC=C(C=C1)[Sb](C2=CC=CC=C2)C3=CC=CC=C3	c1ccc([Sb](c2ccccc2)c2ccccc2)cc1	18	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CC(=O)OCC[C]12CC[CH](C[CH]1Cl)C2(C)C	CC(=O)OCCC12CCC(CC1Cl)C2(C)C	0	[]
CCCCOC(=O)[CH](C)O[P](=O)(O[CH](C)C(=O)OCCCC)O[CH](C)C(=O)OCCCC	CCCCOC(=O)C(C)OP(=O)(OC(C)C(=O)OCCCC)OC(C)C(=O)OCCCC	0	[]
CC(=O)NNC1=CC=CC=C1	CC(=O)NNc1ccccc1	6	[5, 6, 7, 8, 9, 10]
CC(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2	CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	12	[3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 15, 16]
C[CH](CCl)O[CH](C)CCl	ClCC(C)OC(C)CCl	0	[]
OCCSCC(O)CSCCO	OCCSCC(O)CSCCO	0	[]
CC1=C(O)C=CC(=C1)Cl	Cc1cc(Cl)ccc1O	6	[1, 2, 4, 5, 6, 7]
OC(=O)C1=CC2=C(C=CC(=C2)S(O)(=O)=O)C=C1O	OC(=O)c1cc2cc(S(=O)(=O)O)ccc2cc1O	10	[3, 4, 5, 6, 7, 8, 9, 10, 15, 16]
OC(=O)C1=CC=CC(=C1)S(O)(=O)=O	OC(=O)c1cccc(S(=O)(=O)O)c1	6	[3, 4, 5, 6, 7, 8]
ClC(=O)CCC1=CC=CC=C1	ClC(=O)CCc1ccccc1	6	[5, 6, 7, 8, 9, 10]
CC(C)(C)C1=CC(=C(O)C=C1)SC2=CC(=CC=C2O)C(C)(C)C	CC(C)(C)c1ccc(O)c(Sc2cc(C(C)(C)C)ccc2O)c1	12	[4, 5, 6, 7, 9, 10, 12, 13, 14, 15, 16, 17]
CC1=CC=C(NC2=C3C(=O)C4=CC=CC=C4C(=O)C3=C(O)C=C2)C=C1	Cc1ccc(Nc2ccc(O)c3C(=O)c4ccccc4C(=O)c23)cc1	18	[1, 2, 3, 4, 6, 7, 10, 11, 12, 13, 14, 15, 18, 19, 21, 22, 23, 24]
O=S(=O)(OCCOCCOS(=O)(=O)C1=CC=CC=C1)C2=CC=CC=C2	O(CCOS(=O)(=O)c1ccccc1)CCOS(=O)(=O)c1ccccc1	12	[13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24]
N=C1NC(=O)CS1	N=C1NC(=O)CS1	0	[]
CSCCCO	CSCCCO	0	[]
CCOC(=O)N(C)N=O	CCOC(=O)N(C)N=O	0	[]
ClC1=C(OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C=CC=C1	Clc1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1	18	[1, 2, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
OP(O)(=O)OC[CH](Br)CBr	BrCC(Br)COP(=O)(O)O	0	[]
OC1=C(Br)C=C(Cl)C=C1Br	Oc1c(Br)cc(Cl)cc1Br	6	[1, 2, 4, 5, 7, 8]
ClS(=O)(=O)C1=CC=CC=C1	ClS(=O)(=O)c1ccccc1	6	[4, 5, 6, 7, 8, 9]
CC(C)(O)C(Br)(Br)Br	CC(C)(O)C(Br)(Br)Br	0	[]
BrCC(=O)C1=CC=C(OC(=O)C2=CC=CC=C2)C=C1	BrCC(=O)c1ccc(OC(=O)c2ccccc2)cc1	12	[4, 5, 6, 7, 11, 12, 13, 14, 15, 16, 17, 18]
Br[CH](CCC[CH](Br)C(=O)C1=CC=CC=C1)C(=O)C2=CC=CC=C2	BrC(CCCC(Br)C(=O)c1ccccc1)C(=O)c1ccccc1	12	[11, 12, 13, 14, 15, 16, 19, 20, 21, 22, 23, 24]
ClC1=C(Cl)C(Cl)(Cl)C(=C(Cl)C1=O)Cl	ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C(Cl)C1=O	0	[]
OCCBr	OCCBr	0	[]
OC1=C(Cl)C=CC=C1	Oc1ccccc1Cl	6	[1, 2, 4, 5, 6, 7]
ClCCOC1=C(C=CC=C1)C2=CC=CC=C2	ClCCOc1ccccc1c1ccccc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
ClC1=CC=C(C=C1)C(=O)C2=CC=CC=C2	Clc1ccc(C(=O)c2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
COC(=O)OC1=C(Cl)C=C(Cl)C=C1	COC(=O)Oc1ccc(Cl)cc1Cl	6	[5, 6, 8, 9, 11, 12]
ClC[CH]1CCCO1	ClCC1OCCC1	0	[]
OCCSCSCCO	OCCSCSCCO	0	[]
ClCOC(=O)C1=CC=CC=C1	ClCOC(=O)c1ccccc1	6	[5, 6, 7, 8, 9, 10]
OC1=CC=C(Cl)C=C1	Oc1ccc(Cl)cc1	6	[1, 2, 3, 4, 6, 7]
CC1=C(O)C(=CC=C1)Cl	Cc1cccc(Cl)c1O	6	[1, 2, 4, 5, 6, 7]
OC1=C(Cl)C=C(Cl)C=C1	Oc1ccc(Cl)cc1Cl	6	[1, 2, 4, 5, 7, 8]
OC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)C2=CC=CC=C2	[O-][N+](=O)c1cc(c2ccccc2)c(O)c([N+](=O)[O-])c1	12	[1, 2, 3, 4, 5, 6, 13, 14, 15, 16, 17, 18]
ClCCOC(=O)C=CC(=O)OCCCl	ClCCOC(=O)C=CC(=O)OCCCl	0	[]
COC(=O)C(Cl)Cl	COC(=O)C(Cl)Cl	0	[]
Cl[CH](C1=CC=CC=C1)C(=O)C2=CC=CC=C2	ClC(c1ccccc1)C(=O)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
CC(C)(C)C1=CC=C(OP(=O)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C)C=C1	CC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)C)cc2)Oc2ccc(C(C)(C)C)cc2)cc1	18	[4, 5, 6, 7, 12, 13, 14, 15, 16, 17, 23, 24, 25, 26, 27, 28, 33, 34]
CC(C)(C)C1=CC=C(OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C=C1	CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1	18	[4, 5, 6, 7, 12, 13, 14, 15, 16, 17, 19, 20, 21, 22, 23, 24, 25, 26]
O=P(OC1=C(C=CC=C1)C2=CC=CC=C2)(OC3=C(C=CC=C3)C4=CC=CC=C4)OC5=C(C=CC=C5)C6=CC=CC=C6	O=P(Oc1ccccc1c1ccccc1)(Oc1ccccc1c1ccccc1)Oc1ccccc1c1ccccc1	36	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40]
CC(C)(C)C1=CC(=C(OCCCl)C=C1)Cl	ClCCOc1ccc(C(C)(C)C)cc1Cl	6	[4, 5, 6, 7, 12, 13]
C[CH](CCSCCO)SCCO	CC(CCSCCO)SCCO	0	[]
O=P(OC1=CC=CC=C1)(OC2=CC=CC=C2)OC3=C(C=CC=C3)C4=CC=CC=C4	O=P(Oc1ccccc1c1ccccc1)(Oc1ccccc1)Oc1ccccc1	24	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28]
CC(C)OC(=O)OC1=C(Cl)C=C(Cl)C(=C1)Cl	CC(C)OC(=O)Oc1cc(Cl)c(Cl)cc1Cl	6	[7, 8, 10, 11, 13, 14]
O[As](O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)S(O)(=O)=O	O[As](=O)(O)c1ccc(c2ccc(S(=O)(=O)O)cc2)cc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
CC(C)OC(=O)OC1=C(Cl)C=C(Cl)C=C1	CC(C)OC(=O)Oc1ccc(Cl)cc1Cl	6	[7, 8, 10, 11, 13, 14]
CC(C)OC(=O)OC1=CC=C(Cl)C=C1	CC(C)OC(=O)Oc1ccc(Cl)cc1	6	[7, 8, 9, 10, 12, 13]
C[CH](O)C(=O)OCC(Cl)=C	CC(O)C(=O)OCC(=C)Cl	0	[]
CC1=C(O)C(=CC(=C1)I)I	Cc1cc(I)cc(I)c1O	6	[1, 2, 4, 5, 6, 7]
COC1=CC=C(OCC=CCl)C=C1	COc1ccc(OCC=CCl)cc1	6	[2, 3, 4, 5, 11, 12]
OCCOSCCO	OCCOSCCO	0	[]
C[CH](O)COC1=C(Cl)C=CC=C1	CC(O)COc1ccccc1Cl	6	[6, 7, 9, 10, 11, 12]
C[CH](O)COC1=CC=C(Cl)C=C1	CC(O)COc1ccc(Cl)cc1	6	[6, 7, 8, 9, 11, 12]
OC1=C(C=C(Cl)C=C1Cl)C2=CC=CC=C2	Oc1c(Cl)cc(Cl)cc1c1ccccc1	12	[1, 2, 3, 4, 6, 7, 9, 10, 11, 12, 13, 14]
OC1=C(C=C(C=C1)S(O)(=O)=O)C2CCCCC2	Oc1ccc(S(=O)(=O)O)cc1C1CCCCC1	6	[1, 2, 3, 4, 5, 6]
NC(=O)C1=CC=C(C=C1)[N+]([O-])=O	NC(=O)c1ccc([N+](=O)[O-])cc1	6	[3, 4, 5, 6, 7, 8]
ClCCOCCOC1=C(Cl)C(=C(Cl)C=C1Cl)Cl	ClCCOCCOc1c(Cl)cc(Cl)c(Cl)c1Cl	6	[7, 8, 10, 11, 13, 14]
CCC1=C(OP(=O)(OC2=C(CC)C=CC=C2)OC3=C(CC)C=CC=C3)C=CC=C1	CCc1ccccc1OP(=O)(Oc1ccccc1CC)Oc1ccccc1CC	18	[2, 3, 8, 9, 12, 13, 14, 15, 17, 18, 21, 22, 23, 24, 25, 26, 27, 28]
O[CH](CCl)O[CH](O)CCl	ClCC(O)OC(O)CCl	0	[]
[O-]S([O-])(=O)=O.C1CN[Cr+3]23(N1)(NCCN2)NCCN3	[O-]S(=O)(=O)[O-].C1CN[Cr+3]23(N1)(NCCN2)NCCN3	0	[]
[O-][N+]([O-])=O.F[Co+]12(F)(NCCN1)NCCN2	[O-][N+](=O)[O-].F[Co+]12(F)(NCCN1)NCCN2	0	[]
N[Co+3](N)(N)(N)(N)[OH+]C(=O)C(F)(F)F.[O-][N+]([O-])=O	N[Co+3](N)(N)(N)(N)[OH+]C(=O)C(F)(F)F.[O-][N+](=O)[O-]	0	[]
O=C(C=NNC1=CC=CC=C1)C2=CC=CC=C2	O=C(C=NNc1ccccc1)c1ccccc1	12	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
N[Co+3]12(N)(NCCN1)NCCN2.[O-]S(S)(=O)=O	N[Co+3]12(N)(NCCN1)NCCN2.[O-]S(=O)(=O)S	0	[]
N[Co](N)(N)(N)(N)Cl	N[Co](N)(N)(N)(N)Cl	0	[]
N[Co](N)([N+]([O-])=O)([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O	[O-][N+](=O)[Co](N)(N)([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	0	[]
C1CN[Co]23(N1)(NCCN2)NCCN3	C1CN[Co]23(N1)(NCCN2)NCCN3	0	[]
NC1=CC(=C(OC2=CC=CC=C2)C=C1)Cl	Nc1ccc(Oc2ccccc2)c(Cl)c1	12	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13]
#O=C1O[Fe]23(OC1=O)(OC(=O)C(=O)O2)OC(=O)C(=O)O3	O=C1O[Fe]23(OC1=O)(OC(=O)C(=O)O2)OC(=O)C(=O)O3	0	[]
NCC(O)=O	NCC(=O)O	0	[]
O=C1O[Al]23(OC1=O)(OC(=O)C(=O)O2)OC(=O)C(=O)O3	O=C1O[Al]23(OC1=O)(OC(=O)C(=O)O2)OC(=O)C(=O)O3	0	[]
O=C1C[N+]23CC[N+]45CC(=O)O[Ni]24(O1)(OC(=O)C3)OC(=O)C5	O=C1C[N+]23CC[N+]45[Ni]2(O1)(OC(=O)C3)(OC(=O)C4)OC(=O)C5	0	[]
N[Co](N)(N)(N)([N+]([O-])=O)[N+]([O-])=O	[O-][N+](=O)[Co](N)(N)(N)(N)[N+](=O)[O-]	0	[]
SC#N.Cl[Co++]12(NCCN1)(NCCN2)[SH+]C#N	SC#N.Cl[Co+2]12([SH+]C#N)(NCCN1)NCCN2	0	[]
Cl[Co]12(Cl)(NCCN1)NCCN2	Cl[Co]12(Cl)(NCCN1)NCCN2	0	[]
SC#N.S=C=[NH+][Co+3]12(NCCN1)(NCCN2)[NH+]=C=S	SC#N.S=C=[NH+][Co+3]12([NH+]=C=S)(NCCN1)NCCN2	0	[]
N[Co](N)(N)(N)(N)F	N[Co](N)(N)(N)(N)F	0	[]
[O-][N+]([O-])=O.[O-][N+](=O)[Co+]12(NCCN1)(NCCN2)[N+]([O-])=O	[O-][N+](=O)[O-].[O-][N+](=O)[Co+]12([N+](=O)[O-])(NCCN1)NCCN2	0	[]
OC(=O)COC1=C(Cl)C=C(Cl)C=C1	OC(=O)COc1ccc(Cl)cc1Cl	6	[5, 6, 8, 9, 11, 12]
CC1=C(N2CCCCC2)S(=O)(=O)C3=CC=CC=C3C1	CC1=C(N2CCCCC2)S(=O)(=O)c2ccccc2C1	6	[12, 13, 14, 15, 16, 17]
CC(=O)CC(C)=O	CC(=O)CC(=O)C	0	[]
SC#N.Cl[Co++]12(NCCN1)(NCCN2)[NH+]=C=S	SC#N.Cl[Co+2]12([NH+]=C=S)(NCCN1)NCCN2	0	[]
CC(=O)C(=NNC1=CC=CC=C1)C(O)=O	CC(=O)C(=NNc1ccccc1)C(=O)O	6	[6, 7, 8, 9, 10, 11]
OC(=O)C=CC1=C2C=CC=CC2=CC3=C1C=CC=C3	OC(=O)C=Cc1c2ccccc2cc2ccccc12	14	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
N(N=C(N=NC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3	N(N=C(c1ccccc1)N=Nc1ccccc1)c1ccccc1	18	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
CC(=O)C1=CC(=CC=C1)C(O)=O	CC(=O)c1cccc(C(=O)O)c1	6	[3, 4, 5, 6, 7, 8]
CCOC(=O)C(=NNC1=CC=CC=C1)C#N	CCOC(=O)C(=NNc1ccccc1)C#N	6	[8, 9, 10, 11, 12, 13]
CC(=O)C(=NNC1=CC=CC=C1)N=NC2=CC=CC=C2	CC(=O)C(=NNc1ccccc1)N=Nc1ccccc1	12	[6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19]
OC1=CC=C(SC#N)C=C1	Oc1ccc(SC#N)cc1	6	[1, 2, 3, 4, 8, 9]
O=C(NC1=CC=CC=C1)SC2CCCCC2	O=C(Nc1ccccc1)SC1CCCCC1	6	[3, 4, 5, 6, 7, 8]
CSC1=CC=CC(=C1)C(O)=O	CSc1cccc(C(=O)O)c1	6	[2, 3, 4, 5, 6, 7]
BrC1=CC2=CC=CC=C2S1	Brc1sc2ccccc2c1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CS(=O)(=O)C1=CC(=CC=C1)S(Cl)(=O)=O	CS(=O)(=O)c1cccc(S(=O)(=O)Cl)c1	6	[4, 5, 6, 7, 8, 9]
CC1=CC(=CC(=[O+]1)C)SCC(=O)C2=CC=C(Br)C=C2	Cc1cc(SCC(=O)c2ccc(Br)cc2)cc(C)[o+]1	12	[1, 2, 3, 4, 5, 6, 12, 13, 14, 15, 17, 18]
CC(=O)C(=NNC1=CC=CC=C1)C(N)=O	CC(=O)C(=NNc1ccccc1)C(=O)N	6	[6, 7, 8, 9, 10, 11]
O=C(NC1=CC=CC=C1)C(=NNC2=CC=CC=C2)N=NC3=CC=CC=C3	O=C(Nc1ccccc1)C(=NNc1ccccc1)N=Nc1ccccc1	18	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17, 20, 21, 22, 23, 24, 25]
CC(=O)[CH](C[N+]1=CC=CC=C1)C2=CC=CC=C2	CC(=O)C(C[n+]1ccccc1)c1ccccc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
C[N+]1=CC=CC=C1.Cl[I]Cl	C[n+]1ccccc1.ClICl	6	[1, 2, 3, 4, 5, 6]
Cl[I]Cl.ClC(C[N+]1=CC=CC=C1)C2=CC=CC=C2	ClICl.ClC(C[n+]1ccccc1)c1ccccc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
CC1=CC2=CC=CC=C2C=[N+]1C[CH](O)C3=CC=CC=C3	Cc1cc2ccccc2c[n+]1CC(O)c1ccccc1	16	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 15, 16, 17, 18, 19, 20]
ClCS(=O)(=O)CC1=CC=CC=C1	ClCS(=O)(=O)Cc1ccccc1	6	[6, 7, 8, 9, 10, 11]
[O-][N+](=O)C1=CC(=CC(=C1)C(=O)OC2=CC=C(Br)C=C2)[N+]([O-])=O	[O-][N+](=O)c1cc(C(=O)Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1	12	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 17, 18]
O=C1NN=C(C(=O)O1)C2=CC=CC=C2	O=c1[nH]nc(c2ccccc2)c(=O)o1	12	[1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13]
COC1=CC2=C(Cl)C3=C(C=C(Cl)C=C3)N=C2C=C1	COc1ccc2nc3cc(Cl)ccc3c(Cl)c2c1	14	[2, 3, 4, 5, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17]
CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)([CH]3CC2)C(O)=O	CC(C)c1ccc2c(CCC3C(C)(C(=O)O)CCCC23C)c1	6	[3, 4, 5, 6, 7, 8]
CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(CO)[CH]3CC2	CC(C)c1ccc2c(CCC3C(C)(CO)CCCC23C)c1	6	[3, 4, 5, 6, 7, 8]
CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(C#N)[CH]3CC2	CC(C)c1ccc2c(CCC3C(C)(C#N)CCCC23C)c1	6	[3, 4, 5, 6, 7, 8]
CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(CN)[CH]3CC2	CC(C)c1ccc2c(CCC3C(C)(CN)CCCC23C)c1	6	[3, 4, 5, 6, 7, 8]
C[C]1(CC[CH]2C(=C1)CC[CH]3[C]2(C)CCC[C]3(C)C(O)=O)C=C	CC1(C=C)C=C2CCC3C(C)(C(=O)O)CCCC3(C)C2CC1	0	[]
CC[C]1(C)CC[CH]2C(=C1)CC[CH]3[C]2(C)CCC[C]3(C)C(O)=O	CCC1(C)C=C2CCC3C(C)(C(=O)O)CCCC3(C)C2CC1	0	[]
CC(C)C1CCC2(C)C(CCC3C4(C)CCCC23OC4=O)C1	CC(C)C1CC2CCC3C4(C)CCCC3(OC4=O)C2(C)CC1	0	[]
CCC1(C)CCC2(C)C(CCC3C4(C)CCCC23OC4=O)C1	CCC1(C)CC2C(C)(C34OC(=O)C(C)(CCC3)C4CC2)CC1	0	[]
CC(C)[CH]1CC[C]2(C)[CH](CC[CH]3[C](C)(CO)CCC[C]23O)C1	CC(C)C1CC2C(C)(C3(O)C(C(CO)(C)CCC3)CC2)CC1	0	[]
CC(C)C1=C[C]23CC[CH]4[C](C)(CCC[C]4(C)C(O)=O)[CH]2C[CH]1[CH]5[CH]3C(=O)C=CC5=O	CC(C)C1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1C1C3C(=O)C=CC1=O	0	[]
CC(=C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(COC(=O)C4=CC=CC=C4)[CH]3C[CH]2OC(=O)C5=CC=CC=C5	CC(=C)c1ccc2c(c1)C(OC(=O)c1ccccc1)CC1C(C)(COC(=O)c3ccccc3)CCCC21C	18	[3, 4, 5, 6, 7, 8, 20, 21, 22, 23, 24, 25, 34, 35, 36, 37, 38, 39]
CC(C)C1=CC2=C(C=C1C(C)=O)[C]3(C)CCC[C](C)(C#N)[CH]3CC2	CC(C)c1cc2CCC3C(C)(C#N)CCCC3(C)c2cc1C(=O)C	6	[3, 4, 5, 6, 7, 8]
COC(=O)[C]1(C)CCC[C]2(C)[CH]1CCC3=C2C=C(Br)C(=C3)C(C)C	COC(=O)C1(C)CCCC2(C)C1CCc1cc(C(C)C)c(Br)cc21	6	[15, 16, 17, 18, 20, 21]
COC(=O)[C]1(C)CCC[C]2(C)[CH]1C[CH](OO)C3=CC=CC=C23	COC(=O)C1(C)CCCC2(C)c3ccccc3C(OO)CC12	6	[18, 19, 20, 21, 22, 23]
COC(=O)[C]1(C)CCC[C]2(C)[CH]1CC(=O)C3=C2C=CC(=C3)C(C)C	COC(=O)C1(C)CCCC2(C)C1CC(=O)c1cc(C(C)C)ccc21	6	[16, 17, 18, 19, 20, 21]
CC(C)(O)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(CO)[CH]3C[CH]2O	OCC1(C)CCCC2(C)c3c(cc(C(C)(C)O)cc3)C(O)CC12	6	[4, 5, 6, 7, 8, 9]
CC(=C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(C#N)[CH]3CC2=O	CC(=C)c1ccc2c(c1)C(=O)CC1C(C)(C#N)CCCC21C	6	[3, 4, 5, 6, 7, 8]
CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)([CH](O)C4=CC=CC=C4)[CH]3CC2	CC(C)c1ccc2c(CCC3C2(C)CCCC3(C)C(O)c2ccccc2)c1	12	[3, 4, 5, 6, 7, 8, 19, 20, 21, 22, 23, 24]
COC(=O)[C]1(C)CCC[C]2(C)[CH]1CC(=O)C3=C2C=CC(=C3)C(C)=O	COC(=O)C1(C)C2CC(=O)c3cc(C(=O)C)ccc3C2(C)CCC1	6	[16, 17, 18, 19, 20, 21]
CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(COCCC#N)[CH]3CC2	CC(C)c1ccc2c(CCC3C(C)(COCCC#N)CCCC23C)c1	6	[3, 4, 5, 6, 7, 8]
CC(=O)OC(C)(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(C#N)[CH]3CC2=O	CC(=O)OC(C)(C)c1cc2C(=O)CC3C(C#N)(C)CCCC3(C)c2cc1	6	[7, 8, 9, 10, 11, 12]
COC1=CC2=C(C=C1)[C]3(C)CCC[C](C)(C#N)[CH]3CC2=O	COc1ccc2c(c1)C(=O)CC1C(C)(C#N)CCCC21C	6	[2, 3, 4, 5, 6, 7]
CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(COC(=O)C4=CC=CC=C4)[CH]3C=C2	CC(C)c1cc2c(C3(C)CCCC(C)(COC(=O)c4ccccc4)C3C=C2)cc1	12	[3, 4, 5, 6, 7, 8, 20, 21, 22, 23, 24, 25]
COC(=O)[C]1(C)CCC[C]2(C)[CH]1CCC3=C2C=C(C(C)=O)C(=C3)C(C)C	COC(=O)C1(C)CCCC2(C)C1CCc1cc(C(C)C)c(C(=O)C)cc21	6	[15, 16, 17, 18, 22, 23]
CC(C)C1=CC=C2C(=C1)C(=O)C(=O)C3=C2C=CC=C3C	CC(C)c1cc2C(=O)C(=O)c3c(C)cccc3c2cc1	12	[3, 4, 5, 6, 7, 8, 13, 14, 15, 16, 17, 18]
C[C]1(CCC[C]2(C)[CH]1CCC3=C2C=C(O)C=C3)C(O)=O	CC1(C(=O)O)CCCC2(C)C1CCc1ccc(O)cc21	6	[11, 12, 13, 14, 16, 17]
C[CH](O)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(CO)[CH]3C[CH]2O	OCC1(C)C2CC(O)c3cc(C(C)O)ccc3C2(C)CCC1	6	[4, 5, 6, 7, 8, 9]
CC(C)[C]1(Cl)CC[CH]2[C]3(C)CCC[C](C)([CH]3C[CH](Cl)[C]2(Cl)[CH]1Cl)C(O)=O	CC(C)C1(Cl)C(Cl)C2(Cl)C(Cl)CC3C(C)(C(=O)O)CCCC3(C)C2CC1	0	[]
CC(=O)C1=CC2=C(C=C1C(C)=O)[C]3(C)CCC[C](C)(C#N)[CH]3CC2=O	CC(=O)c1cc2C(=O)CC3C(C)(C#N)CCCC3(C)c2cc1C(=O)C	6	[3, 4, 5, 6, 7, 8]
CC(C)[CH]1CC[CH]2[CH](CC[CH]3[C]2(C)CCC[C]3(C)C(O)=O)C1	CC(C)C1CCC2C(CCC3C(C)(C(=O)O)CCCC23C)C1	0	[]
COC(=O)[C]1(C)CCC[C]2(C)[CH]1[CH](Br)C(=O)C3=C2C=CC(=C3)C(C)C	COC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3C(=O)C(Br)C12	6	[18, 19, 20, 21, 22, 23]
C[CH](O)C1=CC=C(F)C=C1	CC(O)c1ccc(F)cc1	6	[4, 5, 6, 7, 9, 10]
CCCCCCCCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCCCCCCC	0	[]
CC1=C(C(=CC(=C1)O)C)[N+]([O-])=O	Cc1cc(O)cc(C)c1[N+](=O)[O-]	6	[1, 2, 3, 4, 5, 6]
CCCCCC(C)(CC(O)=O)CC(O)=O	CCCCCC(C)(CC(=O)O)CC(=O)O	0	[]
CC1=C2C=CC=CC2=CCN1	CC1=c2ccccc2=CCN1	6	[2, 3, 4, 5, 6, 7]
CC(C)CCN(CCC(C)C)CCC1=C(C=CC=C1)[N+]([O-])=O	CC(C)CCN(CCC(C)C)CCc1ccccc1[N+](=O)[O-]	6	[13, 14, 15, 16, 17, 18]
CCC(C)(CC(O)=O)CC(O)=O	CCC(C)(CC(=O)O)CC(=O)O	0	[]
CC1=CC(=CC(=C1O)C)[N+]([O-])=O	Cc1cc([N+](=O)[O-])cc(C)c1O	6	[1, 2, 3, 4, 5, 6]
OC(CN1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3	OC(CN1CCCCC1)(c1ccccc1)c1ccccc1	12	[9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
CCOC(=O)C(CCC1=CC=C(C=C1)[N+]([O-])=O)(CCC2=CC=C(C=C2)[N+]([O-])=O)C(=O)OCC	CCOC(=O)C(CCc1ccc([N+](=O)[O-])cc1)(CCc1ccc([N+](=O)[O-])cc1)C(=O)OCC	12	[8, 9, 10, 11, 12, 13, 19, 20, 21, 22, 23, 24]
CC1=C(Br)C(=CC(=C1)C(C)(C)C)C	Cc1cc(C(C)(C)C)cc(C)c1Br	6	[1, 2, 4, 5, 6, 7]
[O-][N+](=O)C1=CC=C(CCC(CCC2=CC=C(C=C2)[N+]([O-])=O)(C#N)C#N)C=C1	N#CC(C#N)(CCc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1	12	[3, 4, 5, 6, 12, 13, 14, 15, 16, 17, 25, 26]
NC(=O)C(CCC1=C(C=CC=C1)[N+]([O-])=O)(CCC2=C(C=CC=C2)[N+]([O-])=O)C#N	NC(=O)C(C#N)(CCc1ccccc1[N+](=O)[O-])CCc1ccccc1[N+](=O)[O-]	12	[6, 7, 8, 9, 10, 11, 17, 18, 19, 20, 21, 22]
C[CH](O)C1=CC(=CC=C1)F	CC(O)c1cccc(F)c1	6	[4, 5, 6, 7, 8, 9]
CC1=CC(=C(C(=C1)O)[N+]([O-])=O)C	Cc1cc(C)c([N+](=O)[O-])c(O)c1	6	[1, 2, 3, 4, 5, 6]
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	0	[]
[O-][N+](=O)C1=CC=C(C[CH](Cl)C2=CC=CC=N2)C=C1	[O-][N+](=O)c1ccc(CC(Cl)c2ncccc2)cc1	12	[3, 4, 5, 6, 11, 12, 13, 14, 15, 16, 17, 18]
CC(=O)OCCC1=C(C=CC=C1)C#N	CC(=O)OCCc1ccccc1C#N	6	[6, 7, 8, 9, 10, 11]
C[CH]1CCCC(C1)(CC(O)=O)CC(O)=O	CC1CCCC(CC(=O)O)(CC(=O)O)C1	0	[]
CCOC(=O)NNC(=O)OCC	CCOC(=O)NNC(=O)OCC	0	[]
ClC1(Cl)C[CH]1C2=CC=CC=C2	ClC1(Cl)CC1c1ccccc1	6	[6, 7, 8, 9, 10, 11]
N=C1NNN=N1	N=c1[nH][nH]nn1	5	[1, 2, 3, 4, 5]
[O-][N+](=O)C1=CC=C(C[CH](Cl)C2=CC=CC=C2)C=C1	[O-][N+](=O)c1ccc(CC(Cl)c2ccccc2)cc1	12	[3, 4, 5, 6, 11, 12, 13, 14, 15, 16, 17, 18]
CC(=O)OCCC1=CC=C(CCC2=CC=CC=C2)C=C1	CC(=O)OCCc1ccc(CCc2ccccc2)cc1	12	[6, 7, 8, 9, 12, 13, 14, 15, 16, 17, 18, 19]
C1CC2=C(C=CC=C2)C=N1	C1N=Cc2ccccc2C1	6	[2, 3, 4, 5, 6, 7]
CCOC(=O)C(CCC1=C(C=CC=C1)[N+]([O-])=O)C(=O)OCC	CCOC(=O)C(CCc1ccccc1[N+](=O)[O-])C(=O)OCC	6	[8, 9, 10, 11, 12, 13]
COC(=O)C(CCC1=CC=C(C=C1)[N+]([O-])=O)(CCC2=CC=C(C=C2)[N+]([O-])=O)C(C)=O	COC(=O)C(CCc1ccc([N+](=O)[O-])cc1)(CCc1ccc([N+](=O)[O-])cc1)C(=O)C	12	[7, 8, 9, 10, 11, 12, 18, 19, 20, 21, 22, 23]
COC(=O)[CH](CCC1=C(C=CC=C1)[N+]([O-])=O)C(C)=O	COC(=O)C(CCc1ccccc1[N+](=O)[O-])C(=O)C	6	[8, 9, 10, 11, 12, 13]
CS(=O)(=O)C1=CC=C(C=O)C=C1	CS(=O)(=O)c1ccc(C=O)cc1	6	[4, 5, 6, 7, 10, 11]
CS(=O)(=O)C1=C(C=O)C=CC=C1	CS(=O)(=O)c1ccccc1C=O	6	[4, 5, 8, 9, 10, 11]
CCN(CC)CCC1=CC=C(C=C1)[N+]([O-])=O	CCN(CC)CCc1ccc([N+](=O)[O-])cc1	6	[7, 8, 9, 10, 11, 12]
BrC1(Br)C[CH]1C2=CC=CC=C2	BrC1(Br)CC1c1ccccc1	6	[6, 7, 8, 9, 10, 11]
CCOC(=O)C(CCC1=C(C=CC=C1)[N+]([O-])=O)(CCC2=C(C=CC=C2)[N+]([O-])=O)C(=O)OCC	CCOC(=O)C(CCc1ccccc1[N+](=O)[O-])(C(=O)OCC)CCc1c([N+](=O)[O-])cccc1	12	[8, 9, 10, 11, 12, 13, 19, 20, 21, 22, 23, 24]
[O-][N+](=O)C1=CC2=C(CC3=C2C=CC=C3)C=C1	[O-][N+](=O)c1cc2c(Cc3ccccc23)cc1	12	[3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14, 15]
[O-][N+](=O)C1=C2C=CN=CC2=CC=C1	[O-][N+](=O)c1cccc2cnccc12	10	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C1CC1C2=CC=CC=C2	c1ccc(C2CC2)cc1	6	[3, 4, 5, 6, 7, 8]
CS(=O)(=O)C1=CC(=CC=C1)C(O)=O	CS(=O)(=O)c1cccc(C(=O)O)c1	6	[4, 5, 6, 7, 8, 9]
CCOC(=O)C(CC)(CCC1=C(C=CC=C1)[N+]([O-])=O)C(=O)OCC	CCOC(=O)C(CC)(CCc1ccccc1[N+](=O)[O-])C(=O)OCC	6	[10, 11, 12, 13, 14, 15]
[O-][N+](=O)C1=CC=C(CCCC(=O)C2=CC=CC=C2)C=C1	[O-][N+](=O)c1ccc(CCCC(=O)c2ccccc2)cc1	12	[3, 4, 5, 6, 12, 13, 14, 15, 16, 17, 18, 19]
COC(=O)C(CCC1=C(C=CC=C1)[N+]([O-])=O)C(=O)OC	COC(=O)C(CCc1ccccc1[N+](=O)[O-])C(=O)OC	6	[7, 8, 9, 10, 11, 12]
CCCC[C](CCC1=CC=C(C=C1)[N+]([O-])=O)(C(C)=O)C(=O)OCC	CCCCC(CCc1ccc([N+](=O)[O-])cc1)(C(=O)C)C(=O)OCC	6	[7, 8, 9, 10, 11, 12]
CCCC[C](CCC1=C(C=CC=C1)[N+]([O-])=O)(C(C)=O)C(=O)OCC	CCCCC(CCc1ccccc1[N+](=O)[O-])(C(=O)C)C(=O)OCC	6	[7, 8, 9, 10, 11, 12]
[O-][N+](=O)C1=CC=C(C=C1)[CH](Cl)CC2=CC=C(Cl)C=C2	[O-][N+](=O)c1ccc(C(Cl)Cc2ccc(Cl)cc2)cc1	12	[3, 4, 5, 6, 7, 8, 13, 14, 15, 16, 18, 19]
CS(=O)(=O)C1=CC=C(C=CC(O)=O)C=C1	CS(=O)(=O)c1ccc(C=CC(=O)O)cc1	6	[4, 5, 6, 7, 13, 14]
COC(=O)[CH](CCC1=CC=C(C=C1)[N+]([O-])=O)C(C)=O	COC(=O)C(CCc1ccc([N+](=O)[O-])cc1)C(=O)C	6	[8, 9, 10, 11, 12, 13]
NC(=O)C(CCC1=CC=C(C=C1)[N+]([O-])=O)(CCC2=CC=C(C=C2)[N+]([O-])=O)C#N	NC(=O)C(CCc1ccc([N+](=O)[O-])cc1)(CCc1ccc([N+](=O)[O-])cc1)C#N	12	[6, 7, 8, 9, 10, 11, 17, 18, 19, 20, 21, 22]
CCCCCCC[C](CCCCC)(CCCCCC)CC#N	CCCCCCCC(CC#N)(CCCCC)CCCCCC	0	[]
COC(=O)C(CCC1=CC=C(C=C1)[N+]([O-])=O)(CCC2=CC=C(C=C2)[N+]([O-])=O)C#N	COC(=O)C(CCc1ccc([N+](=O)[O-])cc1)(CCc1ccc([N+](=O)[O-])cc1)C#N	12	[7, 8, 9, 10, 11, 12, 18, 19, 20, 21, 22, 23]
CCOC(=O)C(CC)(CCC1=CC=C(C=C1)[N+]([O-])=O)C(=O)OCC	CCOC(=O)C(CC)(CCc1ccc([N+](=O)[O-])cc1)C(=O)OCC	6	[10, 11, 12, 13, 14, 15]
CCOC(=O)C(CCC1=CC=C(C=C1)[N+]([O-])=O)(CCC2=CC=C(C=C2)[N+]([O-])=O)C#N	CCOC(=O)C(CCc1ccc([N+](=O)[O-])cc1)(CCc1ccc([N+](=O)[O-])cc1)C#N	12	[8, 9, 10, 11, 12, 13, 19, 20, 21, 22, 23, 24]
NC(=O)NN=C(CCCC1=CC=C(C=C1)[N+]([O-])=O)C2=CC=CC=C2	NC(=O)NN=C(CCCc1ccc([N+](=O)[O-])cc1)c1ccccc1	12	[9, 10, 11, 12, 13, 14, 18, 19, 20, 21, 22, 23]
CCOC(=O)C(CCC1=CC=C(C=C1)[N+]([O-])=O)(CCC2=CC=C(C=C2)[N+]([O-])=O)C(C)=O	CCOC(=O)C(CCc1ccc([N+](=O)[O-])cc1)(CCc1ccc([N+](=O)[O-])cc1)C(=O)C	12	[8, 9, 10, 11, 12, 13, 19, 20, 21, 22, 23, 24]
COC(=O)C(CCC1=CC=C(C=C1)[N+]([O-])=O)(CCC2=CC=C(C=C2)[N+]([O-])=O)C(=O)OC	COC(=O)C(CCc1ccc([N+](=O)[O-])cc1)(CCc1ccc([N+](=O)[O-])cc1)C(=O)OC	12	[7, 8, 9, 10, 11, 12, 18, 19, 20, 21, 22, 23]
OC(=O)CCCC1=CC2=C(C=CC=C2)C=C1	OC(=O)CCCc1ccc2ccccc2c1	10	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
CC(=O)OC1=C(C(=CC=C1)C)[N+]([O-])=O	CC(=O)Oc1cccc(C)c1[N+](=O)[O-]	6	[4, 5, 6, 7, 8, 9]
OC(=O)C(=CC1=C(C=CC=C1)[N+]([O-])=O)C2=CC=CC=C2	[O-][N+](=O)c1ccccc1C=C(C(=O)O)c1ccccc1	12	[5, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19]
OC(=O)CC1=CC=CC=C1	OC(=O)Cc1ccccc1	6	[4, 5, 6, 7, 8, 9]
COC1=C(C(=CC=C1)C)[N+]([O-])=O	COc1cccc(C)c1[N+](=O)[O-]	6	[2, 3, 4, 5, 6, 7]
NC(=O)C1=CC2=C3C=CC=CC3=CC=C2C=C1	NC(=O)c1cc2c(ccc3ccccc23)cc1	14	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
CCCCCCC1=CC=CC=N1	CCCCCCc1ncccc1	6	[6, 7, 8, 9, 10, 11]
COC1=CC(=C(C=C1O)[N+]([O-])=O)C=O	COc1cc(C=O)c([N+](=O)[O-])cc1O	6	[2, 3, 4, 5, 6, 7]
CCOC(=O)CN	CCOC(=O)CN	0	[]
OC(=O)CC1=C(Cl)C=CC(=C1)Cl	OC(=O)Cc1cc(Cl)ccc1Cl	6	[4, 5, 7, 8, 9, 10]
OC(=O)CCCC1=C2C=CC=CC2=CC=C1	OC(=O)CCCc1cccc2ccccc12	10	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
O=C1C(C2=NC3=C(C=CC=C3)C=C2)C(=O)C4=C1C=CC=C4	c1cc2ccc(C3C(=O)c4ccccc4C3=O)nc2cc1	16	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 15, 16, 17, 18, 19, 20]
O=CC1=C2C=CC=C3CCC(=C23)C=C1	O=Cc1ccc2CCc3cccc1c23	10	[2, 3, 4, 5, 6, 7, 10, 11, 12, 13]
NC1=C(C=CC=N1)C(O)=O	Nc1ncccc1C(=O)O	6	[1, 2, 3, 4, 5, 6]
CC(C)OC1=CC=C(NC2=CC=CC=C2)C=C1	CC(C)Oc1ccc(Nc2ccccc2)cc1	12	[4, 5, 6, 7, 9, 10, 11, 12, 13, 14, 15, 16]
CNC=O	CNC=O	0	[]
CS(=O)(=O)OCCCCCCCCCOS(C)(=O)=O	CS(=O)(=O)OCCCCCCCCCOS(=O)(=O)C	0	[]
CC(C)[CH]1NC(=O)[CH](NC(=O)C2=C3N=C4C(=C(C)C(=O)C(=C4C(=O)N[CH]5[CH](C)OC(=O)[CH](C(C)C)N(C)C(=O)CN(C)C(=O)[CH]6CCCN6C(=O)[CH](NC5=O)C(C)C)N)OC3=C(C)C=C2)[CH](C)OC(=O)[CH](C(C)C)N(C)C(=O)CN(C)C(=O)[CH]7CCCN7C1=O	CC(C)C1NC(=O)C(NC(=O)c2ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)NC5C(=O)NC(C(C)C)C(=O)N6CCCC6C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC5C)c4nc23)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O	14	[13, 14, 15, 16, 17, 18, 20, 22, 23, 66, 67, 68, 70, 71]
COC(N)=O	COC(=O)N	0	[]
COC1=CC=C(C[CH](N)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO)N3C=NC4=C(N=CN=C34)N(C)C)C=C1	COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc34)C2O)cc1	15	[2, 3, 4, 5, 25, 26, 27, 28, 29, 30, 31, 32, 33, 37, 38]
CN(C)C1=C2N=CN([CH]3O[CH](CO)[CH](N)[CH]3O)C2=NC=N1	CN(C)c1ncnc2n(C3OC(CO)C(N)C3O)cnc12	9	[3, 4, 5, 6, 7, 21, 22, 23, 24]
NC1=NC(=C2N=NNC2=N1)N.OS(O)(=O)=O	Nc1nc(N)c2nn[nH]c2n1.OS(=O)(=O)O	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
N1N=NC2=CC=CC=C12	[nH]1nnc2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
ClC1=CC2=C(NC=N2)C=C1	Clc1ccc2[nH]cnc2c1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
O[As]=O	O[As]=O	0	[]
CCC1=C(C(=NC(=N1)N)N)C2=CC=C(Cl)C=C2	CCc1nc(N)nc(N)c1c1ccc(Cl)cc1	12	[2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 15, 16]
CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(Cl)C=C2)Cl	CCc1nc(N)nc(N)c1c1ccc(Cl)c(Cl)c1	12	[2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 15, 16]
CC1=C(O)C(=C(CO)C=N1)C	OCc1cnc(C)c(O)c1C	6	[1, 2, 4, 5, 8, 9]
CC(=O)OCCN1C2=C(C=C(C)C(=C2)C)N=C3C(=O)NC(=O)N=C13	CC(=O)OCCn1c2cc(C)c(C)cc2nc2c(=O)[nH]c(=O)nc12	14	[6, 7, 8, 9, 10, 12, 13, 15, 16, 17, 19, 20, 22, 23]
CC1=CC2=C(C=C1C)N(CCO)C3=NC(=O)NC(=O)C3=N2	Cc1cc2c(cc1C)n(CCO)c1nc(=O)[nH]c(=O)c1n2	14	[1, 2, 3, 4, 5, 6, 8, 12, 13, 14, 16, 17, 19, 20]
CC1=CC2=C(C=C1C)N(CCOC(=O)CCC(O)=O)C3=NC(=O)NC(=O)C3=N2	Cc1cc2c(n(CCOC(=O)CCC(=O)O)c3nc(=O)[nH]c(=O)c3n2)cc1C	14	[1, 2, 3, 4, 5, 6, 8, 19, 20, 21, 23, 24, 26, 27]
CN1C=C(NC(=O)C2=CC(=CN2C)NC(=O)CNC(N)=N)C=C1C(=O)NCCC(N)=N	NC(=N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CNC(=N)N)cn2C)cn1C	10	[1, 2, 3, 7, 8, 9, 10, 11, 21, 22]
[O-][N+](=O)C1=CC2=C(NC=N2)C=C1	[O-][N+](=O)c1ccc2[nH]cnc2c1	9	[3, 4, 5, 6, 7, 8, 9, 10, 11]
OC[CH](NC(=O)C(Cl)Cl)[CH](O)C1=CC=C(C=C1)[N+]([O-])=O	[O-][N+](=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1	6	[13, 14, 15, 16, 17, 18]
CCC(C1=CC=C(O)C=C1)=C(CC)C2=CC=C(O)C=C2	CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1	12	[3, 4, 5, 6, 8, 9, 13, 14, 15, 16, 18, 19]
COC1=CC(=O)C(=CC1=O)C	COC1=CC(=O)C(C)=CC1=O	0	[]
[Na]N=[N+]=[N-]	[Na]N=[N+]=[N-]	0	[]
NC1=NC(=C2N=C(CNC3=CC=C(C=C3)C(=O)N[CH](CCC(O)=O)C(O)=O)C=NC2=N1)O	Nc1nc(O)c2c(ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)n2)n1	16	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 28, 29, 30, 31]
CC1(C)NC(=N)NC(=N)N1C2=CC=C(Cl)C=C2	CC1(C)N(c2ccc(Cl)cc2)C(=N)NC(=N)N1	6	[10, 11, 12, 13, 15, 16]
CC1(C)NC(=N)NC(=N)N1C2=CC=C(C=C2)C(O)=O	CC1(C)NC(=N)NC(=N)N1c1ccc(C(=O)O)cc1	6	[10, 11, 12, 13, 14, 15]
N=C1N[CH](N=C(N1)NC2=CC=CC=C2)C3=CC=CC=C3	N=C1NC(Nc2ccccc2)=NC(c2ccccc2)N1	12	[9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
CC1(C)NC(=N)NC(=N)N1C2=CC(=C(Cl)C=C2)Cl	CC1(C)N(c2ccc(Cl)c(Cl)c2)C(=N)NC(=N)N1	6	[10, 11, 12, 13, 15, 16]
CC[CH]1NC(=N)NC(=N)N1C2=CC(=C(Cl)C=C2)Cl	CCC1NC(=N)NC(=N)N1c1ccc(Cl)c(Cl)c1	6	[11, 12, 13, 14, 16, 17]
CC1(C)NC(=N)NC(=N)N1C2=C(Cl)C=CC=C2	CC1(C)N(c2ccccc2Cl)C(=N)NC(=N)N1	6	[10, 11, 13, 14, 15, 16]
CC1(C)NC(=N)NC(=N)N1C2=CC(=CC=C2)Cl	CC1(C)N(c2cccc(Cl)c2)C(=N)NC(=N)N1	6	[10, 11, 12, 13, 14, 15]
CCCCCC[CH]1NC(=N)NC(=N)N1C2=CC=C(Cl)C=C2	CCCCCCC1N(c2ccc(Cl)cc2)C(=N)NC(=N)N1	6	[15, 16, 17, 18, 20, 21]
CC1(C)NC(=N)NC(=N)N1C2=CC(=CC=C2)Br	CC1(C)N(c2cccc(Br)c2)C(=N)NC(=N)N1	6	[10, 11, 12, 13, 14, 15]
CCCCCC[CH]1NC(=N)NC(=N)N1C2=CC(=CC=C2)Cl	CCCCCCC1N(c2cc(Cl)ccc2)C(=N)NC(=N)N1	6	[15, 16, 17, 18, 19, 20]
C[S](=O)CC[CH](N)C(O)=O	CS(=O)CCC(N)C(=O)O	0	[]
C[CH]1NC(=O)N[CH]1CCCCCC(O)=O	CC1C(CCCCCC(=O)O)NC(=O)N1	0	[]
CC(C)(CO)[CH](O)C(=O)NCCS(O)(=O)=O	OCC(C)(C)C(O)C(=O)NCCS(=O)(=O)O	0	[]
NC1=CC(=CC=C1O)[As]=O	Nc1cc([As]=O)ccc1O	6	[1, 2, 3, 4, 5, 6]
OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl	OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1	6	[6, 7, 8, 9, 10, 11]
CN(C)C1=CC2=C(C=C1)N=C3C=CC(=CC3=[S+]2)N(C)C	CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1	14	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)=C3C=CC(C=C3)=[N+](C)C	CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1	12	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
CC[N+](C)(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)=C3C=CC(C=C3)=[N+](C)C	CC[N+](C)(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1	12	[5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17]
CN(C)C1=CC2=C(C=C1)N=C3C=C(C)C(=CC3=N2)N	CN(C)c1ccc2nc3cc(C)c(N)cc3nc2c1	14	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17]
CCN(CC)C1=CC=C2C=C3C=CC(C=C3OC2=C1)=[N+](CC)CC.Cl[Fe](Cl)(Cl)Cl	CCN(CC)c1ccc2cc3ccc(=[N+](CC)CC)cc3oc2c1.Cl[Fe](Cl)(Cl)Cl	14	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CN(C)N=NC1=CC=CC=C1	CN(C)N=Nc1ccccc1	6	[5, 6, 7, 8, 9, 10]
NNC(=O)NC(=O)NN	NNC(=O)NC(=O)NN	0	[]
CN[CH]1CCC2=CC(=C(OC)C(=C2C3=CC=C(OC)C(=O)C=C13)OC)OC	CNC1CCc2cc(OC)c(OC)c(OC)c2c2ccc(OC)c(=O)cc12	13	[6, 7, 8, 9, 12, 13, 14, 15, 16, 17, 20, 22, 23]
NC1=CC(=CC=C1O)[As]=[As]C2=CC=C(O)C(=C2)N	Nc1cc([As]=[As]c2ccc(O)c(N)c2)ccc1O	12	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 15, 16]
OC1=NC(=C2N=NOC2=N1)O	Oc1nc(O)c2nnoc2n1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CC1=CC2=C(C=C1C)N(C[CH](O)[CH](O)[CH](O)[CH](O)CO)C3=NC(=O)NC(=O)C3=N2	OCC(O)C(O)C(O)C(O)Cn1c2cc(C)c(C)cc2nc2c(=O)[nH]c(=O)nc12	14	[1, 2, 3, 4, 5, 6, 8, 24, 25, 26, 28, 29, 31, 32]
CC1=C(C)C2=C(C=C1)N(C[CH](O)[CH](O)[CH](O)CO)C3=NC(=O)NC(=O)C3=N2	OCC(O)C(O)C(O)Cn1c2ccc(C)c(C)c2nc2c(=O)[nH]c(=O)nc12	14	[1, 2, 4, 5, 6, 7, 8, 21, 22, 23, 25, 26, 28, 29]
NC1=C(N=O)C(=NC(=N1)O)O	Nc1nc(O)nc(O)c1N=O	6	[1, 2, 5, 6, 7, 8]
NC1=C(N)C(=NC(=N1)O)O.OS(O)(=O)=O	Nc1c(N)c(O)nc(O)n1.OS(=O)(=O)O	6	[1, 2, 4, 5, 6, 7]
CC(=O)NC1=CC(=CC=C1)C	CC(=O)Nc1cccc(C)c1	6	[4, 5, 6, 7, 8, 9]
CC(=O)NC1=CC2=C(C=CC=C2)C=C1	CC(=O)Nc1ccc2ccccc2c1	10	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
CC(=O)NC1=C2C=CC=CC2=CC=C1	CC(=O)Nc1cccc2ccccc12	10	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
CC1=CC(=C(NC(=O)C2=CC=CC=C2)C=C1N)C	Cc1cc(C)c(NC(=O)c2ccccc2)cc1N	12	[1, 2, 3, 4, 8, 9, 10, 11, 12, 13, 14, 15]
O=C(NC1=CC=CC=C1)OCC2OC(OC(=O)NC3=CC=CC=C3)C(OC(=O)NC4=CC=CC=C4)C(OC(=O)NC5=CC=CC=C5)C2OC(=O)NC6=CC=CC=C6.O=C(NC7=CC=CC=C7)OCC8OC(OC(=O)NC9=CC=CC=C9)C(OC(=O)NC%10=CC=CC=C%10)C(OC(=O)NC%11=CC=CC=C%11)C8OC(=O)NC%12=CC=CC=C%12	O=C(OCC1OC(OC(=O)Nc2ccccc2)C(OC(=O)Nc2ccccc2)C(OC(=O)Nc2ccccc2)C1OC(=O)Nc1ccccc1)Nc1ccccc1.O=C(OCC1OC(OC(=O)Nc2ccccc2)C(OC(=O)Nc2ccccc2)C(OC(=O)Nc2ccccc2)C1OC(=O)Nc1ccccc1)Nc1ccccc1	60	[3, 4, 5, 6, 7, 8, 18, 19, 20, 21, 22, 23, 29, 30, 31, 32, 33, 34, 40, 41, 42, 43, 44, 45, 51, 52, 53, 54, 55, 56, 60, 61, 62, 63, 64, 65, 75, 76, 77, 78, 79, 80, 86, 87, 88, 89, 90, 91, 97, 98, 99, 100, 101, 102, 108, 109, 110, 111, 112, 113]
O=C1NC(=O)C2=C1C=CC=C2	O=C1NC(=O)c2ccccc12	6	[5, 6, 7, 8, 9, 10]
COC(=O)C1=C(N)C=CC=C1	COC(=O)c1ccccc1N	6	[4, 5, 7, 8, 9, 10]
N=C1NCCS1	N=C1NCCS1	0	[]
CCCCN1C(=O)N(C)C2=C(N(C)C=N2)C1=O	CCCCn1c(=O)n(C)c2ncn(C)c2c1=O	9	[4, 5, 7, 9, 10, 11, 13, 14, 15]
CC(C)CCN1C(=O)N(C)C2=C(N(C)C=N2)C1=O	CC(C)CCn1c(=O)n(C)c2ncn(C)c2c1=O	9	[5, 6, 8, 10, 11, 12, 14, 15, 16]
COC(=O)CC#N	COC(=O)CC#N	0	[]
NC(=O)C1=CC=CC=C1	NC(=O)c1ccccc1	6	[3, 4, 5, 6, 7, 8]
NC(=O)C1=C(O)C=CC=C1	NC(=O)c1ccccc1O	6	[3, 4, 6, 7, 8, 9]
CCOC1=CC=C(N)C=C1	CCOc1ccc(N)cc1	6	[3, 4, 5, 6, 8, 9]
N#CCCOC[CH]1CCCO1	N#CCCOCC1CCCO1	0	[]
CCN(CC)CCOC(=O)C=C	CCN(CC)CCOC(=O)C=C	0	[]
CCCCOC(=O)[CH](C)OCCC#N	CCCCOC(=O)C(C)OCCC#N	0	[]
OC(=O)C1=C(C(O)=O)C(=CC=C1)[N+]([O-])=O	[O-][N+](=O)c1cccc(C(=O)O)c1C(=O)O	6	[3, 4, 8, 9, 10, 11]
CC(C)C(=NNC(N)=O)C(C)C	CC(C)C(=NNC(=O)N)C(C)C	0	[]
COC1=C(N)C=CC=C1	COc1ccccc1N	6	[2, 3, 5, 6, 7, 8]
NC(=N)NC(N)=O.OS(O)(=O)=O	NC(=N)NC(=O)N.OS(=O)(=O)O	0	[]
OC1=CC=C(C=C1)N=O	Oc1ccc(N=O)cc1	6	[1, 2, 3, 4, 5, 6]
CCCCCCCCCCOC(=O)C1=CC=CN=C1	CCCCCCCCCCOC(=O)c1cccnc1	6	[13, 14, 15, 16, 17, 18]
CC(=O)OCCN(CCOC(C)=O)C(C)=O	CC(=O)OCCN(CCOC(=O)C)C(=O)C	0	[]
CN(C)C(=O)CCCCC(=O)N(C)C	CN(C)C(=O)CCCCC(=O)N(C)C	0	[]
O=C(NC1=CC=CC=C1)C2=CC=CO2	O=C(Nc1ccccc1)c1occc1	11	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
O=C(N1CCOCC1)C2=CC=CC=C2	O=C(N1CCOCC1)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
OC(=O)CCCC1=CNC2=C1C=CC=C2	OC(=O)CCCc1c[nH]c2ccccc12	9	[6, 7, 8, 9, 10, 11, 12, 13, 14]
O=C(NC1=CC=CC=C1)C2=CC=CC=C2	O=C(Nc1ccccc1)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
[O-][N+](=O)C1=CC2=C(NN=N2)C=C1	[O-][N+](=O)c1ccc2[nH]nnc2c1	9	[3, 4, 5, 6, 7, 8, 9, 10, 11]
CC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2	CC(=O)N(c1ccccc1)c1ccccc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2	CC(=O)Nc1ccc(c2ccccc2)cc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
COC1=C(NC(=O)C2=CC=CC=C2)C=CC=C1	COc1ccccc1NC(=O)c1ccccc1	12	[2, 3, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
ONC(=O)C1=CC=CC=C1	ONC(=O)c1ccccc1	6	[4, 5, 6, 7, 8, 9]
C[CH](O)C(=O)N[CH](C)C1=CC=CC=C1	CC(O)C(=O)NC(C)c1ccccc1	6	[10, 11, 12, 13, 14, 15]
CN(C)C(C)=O	CN(C)C(=O)C	0	[]
NC(=O)OCCO	NC(=O)OCCO	0	[]
NNC(=O)C(CC(C(=O)NN)C(=O)NN)C(=O)NN	NNC(=O)C(CC(C(=O)NN)C(=O)NN)C(=O)NN	0	[]
OC(=O)CC1=CC(=O)NN(C1=O)C2=CC=CC=C2	OC(=O)Cc1cc(=O)[nH]n(c2ccccc2)c1=O	12	[4, 5, 6, 8, 9, 10, 12, 13, 14, 15, 16, 17]
CC1=CC(=C(C=C1)[N+]([O-])=O)O	Cc1ccc([N+](=O)[O-])c(O)c1	6	[1, 2, 3, 4, 5, 6]
OC(=O)CCN[CH](CC1=CC=C(O)C=C1)C(O)=O	OC(=O)CCNC(Cc1ccc(O)cc1)C(=O)O	6	[9, 10, 11, 12, 14, 15]
CC(=O)NC1=C2CCCC2=NC(=C1)OC(C)=O	CC(=O)Nc1cc(OC(=O)C)nc2CCCc12	6	[4, 5, 9, 10, 11, 12]
O=C(N1CCCCC1)N2CCCCC2	O=C(N1CCCCC1)N1CCCCC1	0	[]
CN(C)CCOCCO	CN(C)CCOCCO	0	[]
CCCCCCCCCCCCCCCCCC(=O)NC1=C(NC(=O)CCCCCCCCCCCCCCCCC)C=C(C)C=C1	CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C)cc1NC(=O)CCCCCCCCCCCCCCCCC	6	[20, 21, 42, 43, 45, 46]
CCCCCCCCCCCCCCCCCC(=O)NCO	CCCCCCCCCCCCCCCCCC(=O)NCO	0	[]
CCCCCCCCCCCCCCCC(=O)N1CCOCC1	CCCCCCCCCCCCCCCC(=O)N1CCOCC1	0	[]
CCCCCCCCC(=O)N1CCOCC1	CCCCCCCCC(=O)N1CCOCC1	0	[]
CC(=O)OCCN(CCOC(C)=O)CCOC(C)=O	CC(=O)OCCN(CCOC(=O)C)CCOC(=O)C	0	[]
C[CH](O)C(=O)N(CCO)C1=CC=CC=C1	CC(O)C(=O)N(CCO)c1ccccc1	6	[10, 11, 12, 13, 14, 15]
CCC(N)=CC(=O)C1=CC=CC=C1	CCC(=CC(=O)c1ccccc1)N	6	[7, 8, 9, 10, 11, 12]
C[CH](OC(C)=O)C(=O)NCCOC(C)=O	CC(=O)OCCNC(=O)C(C)OC(=O)C	0	[]
COC1=CC(=C(OC)C=C1)NCC2=CC=CC=C2	COc1ccc(OC)c(NCc2ccccc2)c1	12	[2, 3, 4, 5, 8, 9, 12, 13, 14, 15, 16, 17]
OC[CH](O)[CH](O)[CH](O)[CH](O)C1=NC2=CC=CC=C2N1	OCC(O)C(O)C(O)C(O)c1[nH]c2c(n1)cccc2	9	[14, 15, 16, 17, 18, 19, 20, 21, 22]
CC1(C)[CH]2CC[C]1(C)C(=O)C2=NO	CC1(C)C2CCC1(C)C(=O)C2=NO	0	[]
CC(=O)NC1=C(C=CC=C1)C2=CC=CC=C2	CC(=O)Nc1ccccc1c1ccccc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
OC(=O)CCCCCNC(=O)C1=CC=CC=C1	OC(=O)CCCCCNC(=O)c1ccccc1	6	[11, 12, 13, 14, 15, 16]
CCOC(=O)C1=CC=C(NC(C)=O)C=C1	CCOC(=O)c1ccc(NC(=O)C)cc1	6	[5, 6, 7, 8, 13, 14]
CC1=CC=CC2=C1NC(=O)C2=O	Cc1cccc2C(=O)C(=O)Nc12	6	[1, 2, 3, 4, 5, 6]
CC(C)C[CH](NC=O)C(O)=O	CC(C)CC(NC=O)C(=O)O	0	[]
C[CH](O)CN(C)C	CN(C)CC(C)O	0	[]
ON=C1CCCC1	ON=C1CCCC1	0	[]
CCCCCCCCCCCCOC(=O)C[N+]1(C)CCCCC1	CCCCCCCCCCCCOC(=O)C[N+]1(C)CCCCC1	0	[]
CC(C)OC(=O)NCC1=CC=CC=C1	CC(C)OC(=O)NCc1ccccc1	6	[8, 9, 10, 11, 12, 13]
CCOC(=O)NCC1=CC=CC=C1	CCOC(=O)NCc1ccccc1	6	[7, 8, 9, 10, 11, 12]
COC1=CC(=CC=C1N)C2=CC=C(N)C(=C2)OC	COc1cc(c2ccc(N)c(OC)c2)ccc1N	12	[2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 14, 15]
NC1=CC=C(CCCO)C=C1.NC2=C(CCCO)C=CC=C2	OCCCc1ccc(N)cc1.OCCCc1c(N)cccc1	12	[1, 2, 3, 4, 9, 10, 12, 13, 18, 19, 20, 21]
CC[CH](C)N(C(=O)C=CC)C1=CC=C(C=C1)N([CH](C)CC)C(=O)C=CC	CCC(C)N(C(=O)C=CC)c1ccc(N(C(=O)C=CC)C(C)CC)cc1	6	[11, 12, 13, 14, 15, 16]
CCCCCCCCCCCCCC(=O)N1CCOCC1	CCCCCCCCCCCCCC(=O)N1CCOCC1	0	[]
CCCCCCCCCCCC(=O)N1CCOCC1	CCCCCCCCCCCC(=O)N1CCOCC1	0	[]
CC1(C)[CH]2CC[C]1(C)C(C2)=NO	CC1(C)C2CCC1(C)C(=NO)C2	0	[]
C(COC1=CC=CC=C1)NC2=CC=CC=C2	C(COc1ccccc1)Nc1ccccc1	12	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
CCOC(=O)C(CCC#N)(CCC#N)C(C)=O	CCOC(=O)C(CCC#N)(CCC#N)C(=O)C	0	[]
CCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCC)C(=O)[CH](C)OC(=O)CCCCCCCCCCC	CCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCC)C(=O)C(C)OC(=O)CCCCCCCCCCC	0	[]
OC1=CC=C(C=C1)N=NC2=CC=CC=C2	Oc1ccc(N=Nc2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
COC1=CC=C(C=C1)C(=O)C[CH]([CH](C#N)C2=CC=CC=C2)C3=CC=CC=C3	COc1ccc(C(=O)CC(C(C#N)c2ccccc2)c2ccccc2)cc1	18	[2, 3, 4, 5, 6, 7, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28]
C[CH](O)CNC1CCCCC1	CC(O)CNC1CCCCC1	0	[]
CCCCCC=CCC=CCCCCCCCC(=O)NC1=CC=CC=C1	CCCCCC=CCC=CCCCCCCCC(=O)Nc1ccccc1	6	[20, 21, 22, 23, 24, 25]
CCCCCCCCCCCC(=O)NC1=CC=CC=C1	CCCCCCCCCCCC(=O)Nc1ccccc1	6	[14, 15, 16, 17, 18, 19]
CC1=C(C(=C(C=C1[N+]([O-])=O)[N+]([O-])=O)O)[N+]([O-])=O	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	6	[1, 2, 3, 4, 5, 6]
OC1=C2C=CC=CC2=NC=C1	Oc1c2ccccc2ncc1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
NC(=O)C(=O)NN=CC1=CC=C(O1)[N+]([O-])=O	NC(=O)C(=O)NN=Cc1oc([N+](=O)[O-])cc1	5	[8, 9, 10, 11, 12]
NC(=O)C1=CC=C(O1)[N+]([O-])=O	NC(=O)c1oc([N+](=O)[O-])cc1	5	[3, 4, 5, 6, 7]
CCCCCCCC(=O)N1CCOCC1	CCCCCCCC(=O)N1CCOCC1	0	[]
CCC(=O)C1=CC=C(N)C=C1	CCC(=O)c1ccc(N)cc1	6	[4, 5, 6, 7, 9, 10]
C[CH](O)CN	CC(O)CN	0	[]
CCCCCCCCCCCC(=O)O[CH](C)C(=O)NCCCC	CCCCCCCCCCCC(=O)OC(C)C(=O)NCCCC	0	[]
COC1=C(OC)C(=CC(=C1)C(=CC2=C(N)C=CC=C2)C(O)=O)Br	COc1cc(C(=Cc2ccccc2N)C(=O)O)cc(Br)c1OC	12	[2, 3, 6, 7, 8, 9, 12, 13, 15, 16, 17, 18]
COC1=C(Br)C=C(CO)C(=C1OC)[N+]([O-])=O	COc1c(Br)cc(CO)c([N+](=O)[O-])c1OC	6	[2, 3, 5, 6, 9, 10]
CC(=O)C1=CC2=C3C=CC=CC3=CC=C2C=C1	CC(=O)c1cc2c(ccc3ccccc23)cc1	14	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
NC1=CC=C(C=C1)S(=O)(=O)NC[CH]2CCCCO2	Nc1ccc(S(=O)(=O)NCC2OCCCC2)cc1	6	[1, 2, 3, 4, 5, 6]
CC(=NNC(N)=O)C(O)=O	CC(=NNC(=O)N)C(=O)O	0	[]
CC1=CC2=C(C=C1)N=C(C[N+]3=C4C=CC=CC4=CC=C3)C=C2	Cc1ccc2nc(C[n+]3cccc4ccccc34)ccc2c1	20	[1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
CC(=O)C=NNC1=CC=CC=C1	CC(=O)C=NNc1ccccc1	6	[6, 7, 8, 9, 10, 11]
NC(=N)SC1=CC(=C2C=CC=CC2=C1O)O	NC(=N)Sc1cc(O)c2ccccc2c1O	10	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
OC(=O)[CH](CSSC[CH](NC(=O)CC1=CC=CC=C1)C(O)=O)NC(=O)CC2=CC=CC=C2	OC(=O)C(CSSCC(C(=O)O)NC(=O)Cc1ccccc1)NC(=O)Cc1ccccc1	12	[15, 16, 17, 18, 19, 20, 28, 29, 30, 31, 32, 33]
O=S(=O)(NN=C1CCCCC1)C2=CC=CC=C2	C1CCC(=NNS(=O)(=O)c2ccccc2)CC1	6	[11, 12, 13, 14, 15, 16]
CCOC(=O)NN=C1CCCC2=C1C=CC=C2	CCOC(=O)NN=C1CCCc2ccccc12	6	[11, 12, 13, 14, 15, 16]
CC(=O)C1=CC(=C2C=CC=CN12)C(C)=O	CC(=O)c1n2ccccc2c(C(=O)C)c1	9	[3, 4, 5, 6, 7, 8, 9, 10, 11]
CC1=CC=C(C=C1)S(O)(=O)=O.NC(=N)SC2CC3CC2C4C=CCC34	Cc1ccc(S(=O)(=O)O)cc1.NC(=N)SC1CC2CC1C1C=CCC21	6	[1, 2, 3, 4, 5, 6]
CC1=CC=C(C=C1)S(O)(=O)=O.NC(=N)SC(C2=CC=CC=C2)C3=CC=CC=C3	Cc1ccc(S(=O)(=O)O)cc1.NC(=N)SC(c1ccccc1)c1ccccc1	18	[1, 2, 3, 4, 5, 6, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27]
OC1=C(Cl)S(=O)(=O)C2=CC=CC=C12	OC1=C(Cl)S(=O)(=O)c2ccccc12	6	[7, 8, 9, 10, 11, 12]
NC(=N)SCC1=CC=CC=C1	NC(=N)SCc1ccccc1	6	[5, 6, 7, 8, 9, 10]
CNC1=NC(C)(C)C2CCC(C)(CC2)S1	CNC1=NC(C)(C)C2CCC(C)(CC2)S1	0	[]
C[N+]1=CC2=CC=CC=C2O[Cu]13OC4=C(C=CC=C4)C=[N+]3C	c1ccc2C=[N+](C)[Cu]3(Oc2c1)Oc1ccccc1C=[N+]3C	12	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17]
CC1(C)[CH]2CC[C]1(C)[CH](S)C2	CC1(C)C2CCC1(C)C(S)C2	0	[]
OC(O)C(Cl)(Cl)Cl	OC(O)C(Cl)(Cl)Cl	0	[]
OC(=O)C[CH](S)C(O)=O	OC(=O)CC(S)C(=O)O	0	[]
ClCS(=O)(=O)C1=CC=C(Cl)C=C1	ClCS(=O)(=O)c1ccc(Cl)cc1	6	[5, 6, 7, 8, 10, 11]
ClCCOP(=O)(OCCCl)OCCCl	ClCCOP(=O)(OCCCl)OCCCl	0	[]
COS(=O)(=O)C1=CC=CC=C1	COS(=O)(=O)c1ccccc1	6	[5, 6, 7, 8, 9, 10]
CCCCOS(=O)(=O)C1=CC=CC=C1	CCCCOS(=O)(=O)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
CCCOS(=O)(=O)C1=CC=CC=C1	CCCOS(=O)(=O)c1ccccc1	6	[7, 8, 9, 10, 11, 12]
CCOS(=O)(=O)C1=CC=CC=C1	CCOS(=O)(=O)c1ccccc1	6	[6, 7, 8, 9, 10, 11]
Cl[Hg]C1=CC=CO1	Cl[Hg]c1occc1	5	[2, 3, 4, 5, 6]
CCCCCCOS(=O)(=O)C1=CC=C(C)C=C1	CCCCCCOS(=O)(=O)c1ccc(C)cc1	6	[10, 11, 12, 13, 15, 16]
O=S(=O)(OCCOS(=O)(=O)C1=CC=CC=C1)C2=CC=CC=C2	O=S(=O)(OCCOS(=O)(=O)c1ccccc1)c1ccccc1	12	[10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
ClC1=CC=C(C=C1)C(=O)C2=C(Cl)C=CC=C2	Clc1ccc(C(=O)c2c(Cl)cccc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 12, 13, 14, 15]
O=S1C2=C(OC3=C1C=CC=C3)C=CC=C2	O=S1c2ccccc2Oc2ccccc12	12	[2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
C[CH](O)C1=CC=C(Br)C=C1	CC(O)c1ccc(Br)cc1	6	[4, 5, 6, 7, 9, 10]
CCCCCCCCOP(=O)(OCCCCCCCC)C1=CC=CC=C1	CCCCCCCCOP(=O)(c1ccccc1)OCCCCCCCC	6	[20, 21, 22, 23, 24, 25]
O=S1OCCO1	O=S1OCCO1	0	[]
CC(=O)C1=CSC2=C1C=CC=C2	CC(=O)c1csc2ccccc12	9	[3, 4, 5, 6, 7, 8, 9, 10, 11]
CCCOP(O)OCCC	CCCOP(O)OCCC	0	[]
CCOP(=O)(CCCCCCP(=O)(OCC)OCC)OCC	CCOP(=O)(OCC)CCCCCCP(=O)(OCC)OCC	0	[]
CCCOP(=O)(CCCP(=O)(OCCC)OCCC)OCCC	CCCOP(=O)(CCCP(=O)(OCCC)OCCC)OCCC	0	[]
CCCC[CH](CC)CO[P](O)OC[CH](CC)CCCC	CCCCC(CC)COP(O)OCC(CC)CCCC	0	[]
C[CH](CCO[P](O)OCC[CH](C)CC(C)(C)C)CC(C)(C)C	CC(CCOP(O)OCCC(C)CC(C)(C)C)CC(C)(C)C	0	[]
CCCCOP(=O)(CCP(=O)(OCCCC)OCCCC)OCCCC	CCCCOP(=O)(OCCCC)CCP(=O)(OCCCC)OCCCC	0	[]
CCCC[CH](CC)CO[P](OC[CH](CC)CCCC)OC[CH](CC)CCCC	CCCCC(CC)COP(OCC(CC)CCCC)OCC(CC)CCCC	0	[]
CCCCS(O)(=O)=O	CCCCS(=O)(=O)O	0	[]
COC1=CC2=C(C=C1)C=C(Br)C=C2	COc1ccc2cc(Br)ccc2c1	10	[2, 3, 4, 5, 6, 7, 8, 9, 11, 12]
CC1=CC(=C(C=C1)C(C)(C)C)OP(S)(=S)OC2=C(C=CC(=C2)C)C(C)(C)C	CC(C)(C)c1ccc(C)cc1OP(=S)(S)Oc1cc(C)ccc1C(C)(C)C	12	[1, 2, 3, 4, 5, 6, 16, 17, 18, 19, 20, 21]
OC(=O)C(F)(F)C(F)(F)C(O)=O	OC(=O)C(F)(F)C(F)(F)C(=O)O	0	[]
O[P](=O)(OC[CH](Br)CBr)OC[CH](Br)CBr	OP(=O)(OCC(Br)CBr)OCC(Br)CBr	0	[]
BrC[CH](Br)CO[P](=O)(OC[CH](Br)CBr)OC[CH](Br)CBr	BrCC(Br)COP(=O)(OCC(Br)CBr)OCC(Br)CBr	0	[]
CCN(C(=O)C(C)C)C1=CC=CC=C1	CCN(C(=O)C(C)C)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
CC(=O)C1=CC=C(N)C=C1	CC(=O)c1ccc(N)cc1	6	[3, 4, 5, 6, 8, 9]
CC(C)(C)O[Si](N)(N)OC(C)(C)C	CC(C)(C)O[Si](N)(N)OC(C)(C)C	0	[]
NC1=CC=C(O)C2=C1C(=O)C3=C(C(=CC=C3O)N)C2=O	Nc1ccc(O)c2C(=O)c3c(N)ccc(O)c3C(=O)c12	12	[1, 2, 3, 4, 6, 7, 10, 11, 12, 13, 14, 15]
CCOC(=O)NC1=CC=CC=C1	CCOC(=O)Nc1ccccc1	6	[6, 7, 8, 9, 10, 11]
NC(=O)C=CC(O)=O	NC(=O)C=CC(=O)O	0	[]
CC(=O)NC1=CC(=CC=C1O)[As](O)(O)=O	CC(=O)Nc1cc([As](=O)(O)O)ccc1O	6	[4, 5, 6, 7, 8, 9]
N#CCCCCOCCCCC#N	N#CCCCCOCCCCC#N	0	[]
#NC(N)=[O+][Al+3]([O+]=C(N)N)([O+]=C(N)N)([O+]=C(N)N)([O+]=C(N)N)[O+]=C(N)N.[O-]S([O-])(=O)=O.I[I]I	NC(=[O+][Al+3]([O+]=C(N)N)([O+]=C(N)N)([O+]=C(N)N)([O+]=C(N)N)[O+]=C(N)N)N.III.[O-]S(=O)(=O)[O-]	0	[]
CCN(CC)C1=CC2=[O+]C3=CC(=C4C=CC=CC4=C3N=C2C=C1)N.OS([O-])(=O)=O	CCN(CC)c1ccc2nc3c([o+]c2c1)cc(N)c1ccccc31.[O-]S(=O)(=O)O	18	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
CC[CH](N)C(O)=O	CCC(N)C(=O)O	0	[]
OC(=O)CCC1=CNC2=C1C=CC=C2	OC(=O)CCc1c[nH]c2ccccc12	9	[5, 6, 7, 8, 9, 10, 11, 12, 13]
COC1=C(OC)C=C(C=O)C(=C1)Br	COc1cc(Br)c(C=O)cc1OC	6	[2, 3, 6, 7, 10, 11]
COC1=CC2=C(C=C1)N(C)C(=O)C=C2	COc1ccc2n(C)c(=O)ccc2c1	10	[2, 3, 4, 5, 6, 7, 8, 10, 12, 13]
COC1=CC=C2C=CC=CC2=C1C=O	COc1ccc2ccccc2c1C=O	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
CN(C)CC1=CC(=C(O)C(=C1)CN(C)C)CN(C)C	CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1	6	[4, 5, 6, 7, 9, 10]
CN(C)CC1=CC(=CC=C1O)C(C)(C)CC(C)(C)C	CN(C)Cc1cc(C(C)(C)CC(C)(C)C)ccc1O	6	[4, 5, 6, 7, 8, 9]
NC1=C(F)C=CC(=C1)F	Nc1cc(F)ccc1F	6	[1, 2, 4, 5, 6, 7]
NC(=O)[CH]1CCC(=O)N1	NC(=O)C1CCC(=O)N1	0	[]
CC1=CC(=NC=C1)C2=NC=CC(=C2)C	Cc1ccnc(c2nccc(C)c2)c1	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
OC1=C(C=C(O)C(=C1)N2CC2)N3CC3	Oc1cc(N2CC2)c(O)cc1N1CC1	6	[1, 2, 3, 4, 6, 7]
NN1C=NN=C1	Nn1cnnc1	5	[1, 2, 3, 4, 5]
C[CH](CN1CCCCC1)SS[CH](C)CN2CCCCC2	CC(SSC(C)CN1CCCCC1)CN1CCCCC1	0	[]
ClC1=CC=C(C=C1)C=CC2=CC=C3C=CC=CC3=N2	Clc1ccc(C=Cc2nc3c(cccc3)cc2)cc1	16	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CN(C)C1=CC=C(C=C1)C=NNC(N)=S	CN(C)c1ccc(C=NNC(=S)N)cc1	6	[3, 4, 5, 6, 7, 8]
NC1=NC(=NC(=N1)N)C2=CC=CC=C2	Nc1nc(N)nc(c2ccccc2)n1	12	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
CCCCCCCCCCCCCCSC(N)=N	CCCCCCCCCCCCCCSC(=N)N	0	[]
C1=CC=C(C=C1)C=NN=CC2=CC=CC=C2	c1ccc(C=NN=Cc2ccccc2)cc1	12	[0, 1, 2, 3, 4, 5, 10, 11, 12, 13, 14, 15]
CC1=CC(C)(C)NC(=S)N1	CC1=CC(C)(C)NC(=S)N1	0	[]
NNC1=NC2=CC=CC=C2S1	NNc1sc2ccccc2n1	9	[2, 3, 4, 5, 6, 7, 8, 9, 10]
N=C(NC1=CC=CC=C1)NC2=CC=CC=C2	N=C(Nc1ccccc1)Nc1ccccc1	12	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
NC1=CC(=C(C=C1)N=NC2=CC=CC=C2)N	Nc1cc(N)c(N=Nc2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
CCCCCCCCCCSC(N)=N	CCCCCCCCCCSC(=N)N	0	[]
CC1=C(NC(=N)NC(N)=N)C=CC=C1	Cc1c(NC(=N)NC(=N)N)cccc1	6	[1, 2, 10, 11, 12, 13]
ClC1=CC=C(C=C1)C2=CC3=CC=CC=C3N2	Clc1ccc(c2[nH]c3ccccc3c2)cc1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
NC1=NC(=C(N)C(=N1)N)N.OS(O)(=O)=O	Nc1nc(N)c(N)c(N)n1.OS(=O)(=O)O	6	[1, 2, 3, 4, 6, 7]
CC1=CC(=NC(=N1)N)C	Cc1cc(C)nc(N)n1	6	[1, 2, 3, 4, 5, 6]
CN1C=CC(=S)C2=C1C=CC=C2	Cn1ccc(=S)c2ccccc12	10	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
CC1=CC(C)(C)SC(=S)N1	CC1=CC(C)(C)SC(=S)N1	0	[]
CCCCCCCCCCCCCCCC[N+]1(C)CCC[CH]1C2=CN=CC=C2	CCCCCCCCCCCCCCCC[N+]1(C)C(c2cccnc2)CCC1	6	[23, 24, 25, 26, 27, 28]
CCCCCCCCCCCCCCCC[N+]1(C)CCCC1C2=CC=CN=C2.SC#N	CCCCCCCCCCCCCCCC[N+]1(C)C(c2cccnc2)CCC1.SC#N	6	[22, 23, 24, 25, 26, 27]
C[N+]1(CCC[CH]1C2=C[N+](=CC=C2)CC3=CC(=C(Cl)C=C3)Cl)CC4=CC(=C(Cl)C=C4)Cl	C[N+]1(Cc2ccc(Cl)c(Cl)c2)CCCC1c1ccc[n+](Cc2ccc(Cl)c(Cl)c2)c1	18	[7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 19, 20, 23, 24, 25, 26, 28, 29]
C[N+]1(CCC[CH]1C2=CN=CC=C2)CC[N+]3(C)CCC[CH]3C4=CN=CC=C4	C[N+]1(CC[N+]2(C)CCCC2c2cccnc2)CCCC1c1cccnc1	12	[7, 8, 9, 10, 11, 12, 22, 23, 24, 25, 26, 27]
C[N+]1(C)CCC[CH]1C2=CN=CC=C2	C[N+]1(C)C(c2cccnc2)CCC1	6	[8, 9, 10, 11, 12, 13]
CN1C(=CC=C1C2=CC=CN=C2)SSC3=CC=C(N3C)C4=CC=CN=C4	Cn1c(SSc2ccc(c3cccnc3)n2C)ccc1c1cccnc1	22	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 20, 21, 22, 23, 24, 25]
NC(=S)NC1=C2C=CC=CC2=CC=C1	NC(=S)Nc1cccc2ccccc12	10	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
NC(=N)SCCCSC1=NC2=CC=CC=C2N1	NC(=N)SCCCSc1[nH]c2ccccc2n1	9	[8, 9, 10, 11, 12, 13, 14, 15, 16]
COC1=CC=C(C=C1)N=NC2=CC=C(O)C=C2	COc1ccc(N=Nc2ccc(O)cc2)cc1	12	[2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 15, 16]
OC(=O)CCCCC(=O)NN=CC1=CC=C(O)C=C1	OC(=O)CCCCC(=O)NN=Cc1ccc(O)cc1	6	[12, 13, 14, 15, 17, 18]
S=C1N(CCN1C2CCCCC2)C3CCCCC3	S=C1N(C2CCCCC2)CCN1C1CCCCC1	0	[]
C[CH]1CC[CH](C)N1C2=CC=C(C=C2)[CH](C3=CC=C(C=C3)N(C)C)C4=CC=C(C=C4)N5[CH](C)CC[CH]5C	CN(C)c1ccc(C(c2ccc(N3C(C)CCC3C)cc2)c2ccc(N3C(C)CCC3C)cc2)cc1	18	[9, 10, 11, 12, 13, 14, 17, 18, 19, 20, 21, 22, 26, 27, 28, 29, 30, 31]
S=C1SC2=C(C=CC=C2)N1CNC3=CC=CC=C3	S=c1sc2ccccc2n1CNc1ccccc1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
CCCCCCCCN(CCCCCCCC)C(=O)[CH](C)O	CCCCCCCCN(C(=O)C(C)O)CCCCCCCC	0	[]
COC1=NC(=C2N=CNC2=N1)OC	COc1nc2[nH]cnc2c(OC)n1	9	[2, 3, 4, 5, 6, 7, 8, 9, 10]
CC(C)OC(=O)NC1=CC(=CC(=N1)C)C	CC(C)OC(=O)Nc1nc(C)cc(C)c1	6	[7, 8, 9, 10, 11, 12]
CC(C)OC(=O)NN(C)C1=CC=CC=C1	CC(C)OC(=O)NN(C)c1ccccc1	6	[9, 10, 11, 12, 13, 14]
COC1=CC(=CC=C1O)C=C(C)[N+]([O-])=O	COc1cc(C=C(C)[N+](=O)[O-])ccc1O	6	[2, 3, 4, 5, 6, 7]
CC(C)OC(=O)N1CCCC1	CC(C)OC(=O)N1CCCC1	0	[]
O=C(NN=CC1=CC2=C(OCO2)C=C1)C3=CC=CC=C3	O=C(NN=Cc1cc2OCOc2cc1)c1ccccc1	12	[5, 6, 7, 8, 12, 13, 14, 15, 16, 17, 18, 19]
CCOC(=O)C1=CNC(=O)N(CC2=CC=CC=C2)C1=N	CCOC(=O)c1c[nH]c(=O)n(Cc2ccccc2)c1=N	12	[5, 6, 7, 8, 10, 12, 13, 14, 15, 16, 17, 18]
CC(C)OC(=O)N(C)C1=CC=CC=C1	CC(C)OC(=O)N(C)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
C[CH](OC(=O)NC1=CC=CC=C1)C#N	CC(OC(=O)Nc1ccccc1)C#N	6	[7, 8, 9, 10, 11, 12]
CN1C=C(C(=O)NCCO)C(=O)N(C)C1=O	Cn1cc(C(=O)NCCO)c(=O)n(C)c1=O	6	[1, 2, 3, 10, 12, 14]
CC(C)OC(=O)NCC1=CC=CO1	CC(C)OC(=O)NCc1occc1	5	[8, 9, 10, 11, 12]
CCOC(=O)C(=CNC(=O)NC)C#N	CCOC(=O)C(=CNC(=O)NC)C#N	0	[]
CCCN1C(=O)NC=C(C#N)C1=N	CCCn1c(=O)[nH]cc(C#N)c1=N	6	[3, 4, 6, 7, 8, 11]
CCCCCCCCC=CCCCCCCCC(=O)OCCN1C(=O)C2=C(C=CC=C2)C1=O	CCCCCCCCC=CCCCCCCCC(=O)OCCN1C(=O)c2ccccc2C1=O	6	[25, 26, 27, 28, 29, 30]
CCOC1=C(C=CC=C1)C=NNC2=NC3=CC=CC=C3O2	CCOc1c(C=NNc2oc3c(n2)cccc3)cccc1	15	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17, 18, 19, 20]
CCCCCOC=CCN1CCOCC1	CCCCCOC=CCN1CCOCC1	0	[]
NNC(=O)C1=C(N)N=CC=C1	NNC(=O)c1cccnc1N	6	[4, 5, 7, 8, 9, 10]
CC(=O)NC1=CC(=CC=N1)C	CC(=O)Nc1nccc(C)c1	6	[4, 5, 6, 7, 8, 9]
CC(=O)NC1=NC(=CC=C1)C	CC(=O)Nc1nc(C)ccc1	6	[4, 5, 6, 7, 8, 9]
CC(=C)C(CCC1=NC(=NC(=N1)N)N)(CCC2=NC(=NC(=N2)N)N)C(C)=O	CC(=C)C(CCc1nc(N)nc(N)n1)(CCc1nc(N)nc(N)n1)C(=O)C	12	[6, 7, 8, 9, 10, 11, 16, 17, 18, 19, 20, 21]
CC(=O)NC1=NC(=NC(=N1)NC(C)=O)C2=CC=CC=C2	CC(=O)Nc1nc(NC(=O)C)nc(c2ccccc2)n1	12	[4, 5, 6, 7, 8, 9, 14, 15, 16, 17, 18, 19]
CC(C)OC(=O)NCCCN1CCOCC1	CC(C)OC(=O)NCCCN1CCOCC1	0	[]
OCN1C2C(N(CO)C1=O)N(CO)C(=O)N2CO	OCN1C(=O)N(CO)C2C1N(CO)C(=O)N2CO	0	[]
OC1=C(CN(CCC#N)CCC#N)C=C(C=C1)C2=CC=CC=C2	Oc1ccc(c2ccccc2)cc1CN(CCC#N)CCC#N	12	[1, 2, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
[O-][N+](=O)C1=CC=C(C=C1)C(=O)C=CC2=CC=CC=C2	[O-][N+](=O)c1ccc(C(=O)C=Cc2ccccc2)cc1	12	[3, 4, 5, 6, 7, 8, 13, 14, 15, 16, 17, 18]
CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)[N+]([O-])=O	CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc([N+](=O)[O-])cc2)cc1	18	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 19, 20, 21, 22, 23, 24]
OCCCCC=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O	[O-][N+](=O)c1ccc(NN=CCCCCO)c([N+](=O)[O-])c1	6	[8, 9, 10, 11, 12, 13]
NC1=NC(=NC(=N1)N)C2=CC=CO2	Nc1nc(N)nc(c2occc2)n1	11	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12]
COCN1CCN(COC)C1=O	COCN1CCN(COC)C1=O	0	[]
CCCCCCCCCCCCCCCC(N)=O	CCCCCCCCCCCCCCCC(=O)N	0	[]
OC(=O)C(CC1=NC2=C(C=CC=C2)C=C1)=CC3=NC4=C(C=CC=C4)C=C3	OC(=O)C(=Cc1ccc2ccccc2n1)Cc1ccc2ccccc2n1	20	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
O=C(CC1=NC2=C(C=CC=C2)C=C1)C3=CC=CC=C3	O=C(Cc1nc2ccccc2cc1)c1ccccc1	16	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CCOC(=O)C1=C(O)C2=CC(=CC(=C2N=C1)[N+]([O-])=O)OC	CCOC(=O)c1cnc2c(cc(OC)cc2[N+](=O)[O-])c1O	10	[5, 6, 8, 9, 10, 11, 12, 13, 14, 15]
COC1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O	COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	6	[2, 3, 4, 5, 6, 7]
CN1CN[CH]2[CH]1C(=O)N(C)C(=O)N2C	CN1CNC2N(C)C(=O)N(C)C(=O)C12	0	[]
CCCCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	CCCCCCCCCCCCCCCCCC(=O)NCc1ccccc1	6	[21, 22, 23, 24, 25, 26]
O=C1OC(=NC1=CC2=CC=CC=C2)C3=CC=CC=C3	O=C1OC(c2ccccc2)=NC1=Cc1ccccc1	12	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
OC(=O)[CH](NC1=CC=CC=C1)C2=CC=CC=C2	OC(=O)C(Nc1ccccc1)c1ccccc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
N=C1CC(=O)N(N1)C2=CC=CC=C2	N=C1CC(=O)N(c2ccccc2)N1	6	[7, 8, 9, 10, 11, 12]
NNC(=O)C[N+]1=C(N)C(=CC=C1N)N=NC2=CC=CC=C2	NNC(=O)C[n+]1c(N)ccc(N=Nc2ccccc2)c1N	12	[5, 6, 8, 9, 10, 11, 15, 16, 17, 18, 19, 20]
O=C1NCCN1	O=C1NCCN1	0	[]
COC1=CC(=C(NC=CC2=[N+](C)C3=C(C=CC=C3)C2(C)C)C=C1)OC	COc1cc(OC)c(NC=CC2=[N+](C)c3ccccc3C2(C)C)cc1	12	[2, 3, 4, 5, 12, 13, 14, 15, 16, 17, 21, 22]
C[CH](OC(=O)C1=CC=CC=C1)C(=O)NCCOC(=O)C2=CC=CC=C2	CC(OC(=O)c1ccccc1)C(=O)NCCOC(=O)c1ccccc1	12	[6, 7, 8, 9, 10, 11, 20, 21, 22, 23, 24, 25]
CCCCCCCCCC(=O)N1CCOCC1	CCCCCCCCCC(=O)N1CCOCC1	0	[]
CCCC(=O)N1CCOCC1	CCCC(=O)N1CCOCC1	0	[]
COC1=CC=C(C=C1)C=CC2=CC=C3C=CC=CC3=N2	COc1ccc(C=Cc2nc3c(cccc3)cc2)cc1	16	[2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
CCOC(=O)C1=C(C)NC(=C(C1)C(=O)OCC)C	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1	0	[]
CC(C)OC(=O)NC1=CC=C(O)C=C1	CC(C)OC(=O)Nc1ccc(O)cc1	6	[7, 8, 9, 10, 12, 13]
CC(=O)OC1CCC2(C)C3(C1)C=CC4(C5CCC(C(C)=O)C5(C)CC6OC246)C7C3C(=O)OC7=O	CC(=O)OC1CCC2(C)C3(C1)C=CC1(C4CCC(C(=O)C)C4(C)CC4OC214)C1C(=O)OC(=O)C31	0	[]
CC(=O)O[CH]1CC[C]2(C)C3=CC[C]4(C)[CH](CC[CH]4[C]35C=C[C]2(C1)[CH]6[CH]5C(=O)OC6=O)C(C)=O	CC(=O)OC1CC23C(C)(CC1)C1=CCC4(C)C(C(=O)C)CCC4C1(C=C2)C1C(=O)OC(=O)C31	0	[]
NC1=CC(=C(C=C1)C(O)=O)O.C2CCN(C2)CCN3C4=C(SC5=C3C=CC=C5)C=CC=C4	Nc1cc(O)c(C(=O)O)cc1.C1CCN(CCN2c3ccccc3Sc3ccccc23)C1	18	[1, 2, 3, 4, 5, 6, 19, 20, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]
CC(=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C	CC(=O)C1C2(C)CC(O)C3C(C2CC1)CCC1=CC(=O)CCC31C	0	[]
C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2O	CC12CCC3C4C(=CC(=O)CC4)CCC3C1CCC2O	0	[]
COC(=O)C=C1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C	COC(=O)C=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C	0	[]
CC(=O)OCC=C1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C	CC(=O)OCC=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C	0	[]
C[C]12CC[CH]3[CH](CCC4=C3C=CC(=C4)O)[CH]1CC[CH]2OC(=O)CCC5CCCC5	CC12CCC3c4c(CCC3C1CCC2OC(=O)CCC1CCCC1)cc(O)cc4	6	[10, 11, 12, 13, 14, 15]
C[CH]([CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)C(O)=O	CC(C(=O)O)C1C2(C)CCC3C(CCC4=CC(=O)CCC34C)C2CC1	0	[]
C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)C3=CC[C]12C	CC1(O)C2(C)CC=C3C(CCC4=CC(=O)CCC34C)C2CC1	0	[]
OC(=O)CC(=C)C(O)=O	OC(=O)CC(=C)C(=O)O	0	[]
CC(C)N(C(C)C)C(=O)CCl	CC(C)N(C(C)C)C(=O)CCl	0	[]
C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C	OC1CC2(C)C(O)(C)CCC2C2C1C1(C)C(=CC(=O)CC1)CC2	0	[]
CNC(=O)[CH](C)[CH]1N([CH]2CC[CH](O)[CH](C)O2)C(=O)C(=C(O)C=CC(C)=C[CH](C)[CH]3O[C]4(C)O[CH](C=C[C]45CO5)[CH]3C)C1=O	CNC(=O)C(C)C1N(C2OC(C)C(O)CC2)C(=O)C(=C(O)C=CC(=CC(C)C2C(C)C3C=CC4(C(C)(O3)O2)CO4)C)C1=O	0	[]
C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[C]35O[CH]5C[C]12C	CC1(O)C2(C)CC3OC43C3(C)C(=CC(=O)CC3)CCC4C2CC1	0	[]
CCOC(=O)CCCCC(=O)OCC	CCOC(=O)CCCCC(=O)OCC	0	[]
CCCCC[CH](O)[CH]1[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C(=CC=CC=CC=CC=C[CH](O)[CH](C)OC1=O)C	CCCCCC(O)C1C(=O)OC(C)C(O)C=CC=CC=CC=CC=C(C)C(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC1O	0	[]
CC(=O)NC1=C(C)C=CC=C1	CC(=O)Nc1ccccc1C	6	[4, 5, 7, 8, 9, 10]
FC(F)=C(F)C(F)(F)[C](F)(Cl)C(F)(F)[C](F)(Cl)C(F)(F)Cl	FC(=C(F)C(F)(F)C(C(F)(F)C(C(F)(F)Cl)(F)Cl)(F)Cl)F	0	[]
CN(CCCl)N=O	CN(CCCl)N=O	0	[]
CC(CCC(O)=O)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2	CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1	12	[7, 8, 9, 10, 12, 13, 14, 15, 16, 17, 19, 20]
CC1(CCC(O)=O)C2=C(OC3=C1C=CC4=C3C=CC=C4)C5=C(C=CC=C5)C=C2	CC1(CCC(=O)O)c2ccc3ccccc3c2Oc2c1ccc1ccccc21	20	[7, 8, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27]
C1CN1C2=CC=CC=C2	c1ccc(N2CC2)cc1	6	[3, 4, 5, 6, 7, 8]
O=C(N1CC1)C2=CC=CC=C2	O=C(N1CC1)c1ccccc1	6	[5, 6, 7, 8, 9, 10]
[O-][N+](=O)C1=CC(=C(C=C1)N2CC2)[N+]([O-])=O	[O-][N+](=O)c1ccc(N2CC2)c([N+](=O)[O-])c1	6	[3, 4, 5, 6, 7, 8]
C[CH](O)C(=O)N1CCOCC1	CC(O)C(=O)N1CCOCC1	0	[]
CCCCCCCCCCCCCCCCCC(=O)NCCO	CCCCCCCCCCCCCCCCCC(=O)NCCO	0	[]
NNC(=O)CCCCC(=O)NN	NNC(=O)CCCCC(=O)NN	0	[]
NCCBr	NCCBr	0	[]
O=C1C2=C(C=CC=C2)C(=O)C3=C1C4C5=C(C=CC=C5)C3C6=C4C=CC=C6	O=C1c2ccccc2C(=O)C2=C1C1c3ccccc3C2c2ccccc12	18	[2, 3, 4, 5, 6, 7, 13, 14, 15, 16, 17, 18, 20, 21, 22, 23, 24, 25]
CCCCCOC(=O)O[CH](C)CNC(=O)[CH](C)OC(=O)OCCCCC	CCCCCOC(=O)OC(C)CNC(=O)C(C)OC(=O)OCCCCC	0	[]
CCCCCCCCCCCC(=O)O[CH](C)C(=O)NC(C)(C)CC(C)(C)C	CCCCCCCCCCCC(=O)OC(C)C(=O)NC(C)(C)CC(C)(C)C	0	[]
[O-][N+](=O)C1=CC=C(C=CC(=O)C2=CC=CC=C2)C=C1	[O-][N+](=O)c1ccc(C=CC(=O)c2ccccc2)cc1	12	[3, 4, 5, 6, 11, 12, 13, 14, 15, 16, 17, 18]
C[N+]12CCCC1C3=CC=C[N+](=C3)[Zn++]24OC(=O)C(=O)O4.O=C5[OH+][Zn++]6([OH+]C5=O)[OH+]C(=O)C(=O)[OH+]6	C[N+]12CCCC1c1ccc[n+](c1)[Zn+2]12OC(=O)C(=O)O1.O=C1[OH+][Zn+2]2([OH+]C1=O)[OH+]C(=O)C(=O)[OH+]2	6	[6, 7, 8, 9, 10, 11]
CN1CCCC1C2=CC=CN=C2.OC(=O)C3=CC=CC=C3O.O=C4[OH+][Mn++]5(OC6=CC=CC=C46)OC7=C(C=CC=C7)C(=O)[OH+]5	CN1CCCC1c1cnccc1.OC(=O)c1ccccc1O.O=C1[OH+][Mn+2]2(Oc3ccccc13)Oc1ccccc1C(=O)[OH+]2	24	[6, 7, 8, 9, 10, 11, 15, 16, 17, 18, 19, 20, 28, 29, 30, 31, 32, 33, 35, 36, 37, 38, 39, 40]
CCCCCCCCCCCCCCCCCC(O)=O.NC(=N)NC1=CC=CC=C1	CCCCCCCCCCCCCCCCCC(=O)O.NC(=N)Nc1ccccc1	6	[24, 25, 26, 27, 28, 29]
CCC(C(O)=O)C1=CC=C(C=C1)[N+]([O-])=O.COC2=CC3=C(C=C2OC)C45CCN6CC7=CCOC8CC(=O)N3C4C8C7C6C5	CCC(C(=O)O)c1ccc([N+](=O)[O-])cc1.COc1cc2N3C(=O)CC4OCC=C5CN6CCC7(CC6C5C4C37)c2cc1OC	12	[6, 7, 8, 9, 10, 11, 17, 18, 19, 20, 21, 22]
CCC(C(O)=O)C1=CC=C(C=C1)[N+]([O-])=O.COC2=CC3=C(C=C2OC)C45CCN6CC7=CCOC8CC(=O)N3C4C8C7CC56	CCC(C(=O)O)c1ccc([N+](=O)[O-])cc1.COc1cc2N3C(=O)CC4OCC=C5CN6CCC7(C6CC5C4C37)c2cc1OC	12	[6, 7, 8, 9, 10, 11, 17, 18, 19, 20, 21, 22]
CCC(C)OC(=O)C1=C(C=CC=C1)C(O)=O.COC2=CC3=C(C=C2OC)C45CCN6CC7=CCOC8CC(=O)N3C4C8C7C6C5	CCC(C)OC(=O)c1ccccc1C(=O)O.COc1cc2N3C(=O)CC4OCC=C5CN6CCC7(CC6C5C4C37)c2cc1OC	12	[7, 8, 9, 10, 11, 12, 18, 19, 20, 21, 22, 23]
COC1=CC2=C(C=C1OC)C34CCN5CC6=CCOC7CC(=O)N2C3C7C6CC45.CC(C)CC(NC=O)C(O)=O	COc1cc2N3C(=O)CC4OCC=C5CN6CCC7(C6CC5C4C37)c2cc1OC.CC(C)CC(NC=O)C(=O)O	6	[2, 3, 4, 5, 6, 7]
NC(=N)NC(=N)NC1=CC=CC=C1	NC(=N)NC(=N)Nc1ccccc1	6	[7, 8, 9, 10, 11, 12]
NC1=CC=C(N)C2=C(O)C3=C(C=CC=C3)C(=C12)O	Nc1ccc(N)c2c(O)c3ccccc3c(O)c12	14	[1, 2, 3, 4, 6, 7, 9, 10, 11, 12, 13, 14, 15, 16]
CCCCCCCCCCCC1=NCCCN1CCCC	CCCCCCCCCCCC1=NCCCN1CCCC	0	[]
C1=CC2=C(C=C1)C=NC=C2	c1ccc2cnccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
C1=CC2=C(C=C1)N=CC=C2	c1ccc2ncccc2c1	10	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
CC1=NC2=C(C=CC=C2)C=C1	Cc1nc2ccccc2cc1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CCCCCCCCCCCN	CCCCCCCCCCCN	0	[]
C1CCC(CC1)NC2CCCCC2	C1CCC(NC2CCCCC2)CC1	0	[]
CN(C)C(=S)SC(=S)N(C)C	CN(C)C(=S)SC(=S)N(C)C	0	[]
NC1=CC=C(NC2=CC=CC=C2)C=C1	Nc1ccc(Nc2ccccc2)cc1	12	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13]
CCCCNCCCC.F[Si](F)(F)(F)(F)F	CCCCNCCCC.F[Si](F)(F)(F)(F)F	0	[]
CCCCCCCCCCCCNC(N)=N	CCCCCCCCCCCCNC(=N)N	0	[]
NC(=S)NC1=CC=C(Br)C=C1	NC(=S)Nc1ccc(Br)cc1	6	[4, 5, 6, 7, 9, 10]
C[N+]12CCCC1C3=CC=C[N+](=C3)[Ni++]245([N+]6=CC(=CC=C6)C7CCC[N+]47C)[N+]8=CC(=CC=C8)C9CCC[N+]59C.SC#N	C[N+]12CCCC1c1ccc[n+](c1)[Ni+2]132([n+]2cccc(c2)C2CCC[N+]12C)[n+]1cccc(c1)C1CCC[N+]31C.SC#N	18	[6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 17, 18, 25, 26, 27, 28, 29, 30]
NCCBr	NCCBr	0	[]
N#CCC1=CC=CC=C1	N#CCc1ccccc1	6	[3, 4, 5, 6, 7, 8]
C1=CC2=CC3=CC=CC=C3N=C2C=C1	c1ccc2nc3ccccc3cc2c1	14	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
CC1=CC=CC=N1	Cc1ncccc1	6	[1, 2, 3, 4, 5, 6]
N(C1=CC=C(NC2=CC3=C(C=CC=C3)C=C2)C=C1)C4=CC5=CC=CC=C5C=C4	c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1	26	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27]
NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F	Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	6	[1, 2, 3, 4, 5, 6]
CC1=C2C=CC=CC2=NC=C1	Cc1c2ccccc2ncc1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CN=C1SSC(=O)N1C	CN=c1ssc(=O)n1C	5	[2, 3, 4, 5, 7]
CCN=C1SSC(=O)N1CC	CCN=c1ssc(=O)n1CC	5	[3, 4, 5, 6, 8]
O=C1SSC(=NC2=CC=CC=C2)N1C3=CC=CC=C3	O=c1ssc(=Nc2ccccc2)n1c1ccccc1	17	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CCCN=C1SSC(=O)N1CCC	CCCN=c1n(CCC)c(=O)ss1	5	[4, 5, 6, 7, 9]
CCCCN=C1SSC(=O)N1CCCC	CCCCN=c1n(CCCC)c(=O)ss1	5	[5, 6, 7, 8, 10]
O=C1SSC(=NCCC2=CC=CC=C2)N1CCC3=CC=CC=C3	O=c1n(CCc2ccccc2)c(=NCCc2ccccc2)ss1	17	[1, 2, 3, 4, 8, 9, 10, 11, 12, 13, 14, 17, 18, 19, 20, 21, 22]
BrC1=CC=C(C=C1)N=C2SSC(=O)N2C3=CC=C(Br)C=C3	Brc1ccc(N=c2ssc(=O)n2c2ccc(Br)cc2)cc1	17	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 13, 14, 15, 16, 17, 19, 20]
ClC1=CC=C(C=C1)N=C2SSC(=O)N2C3=CC=C(Cl)C=C3	Clc1ccc(N=c2ssc(=O)n2c2ccc(Cl)cc2)cc1	17	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 13, 14, 15, 16, 17, 19, 20]
COCCN=C1SSC(=O)N1CCOC	COCCN=c1n(CCOC)c(=O)ss1	5	[5, 6, 7, 8, 10]
CCCCCCCN=C1SSC(=O)N1CCCCCCC	CCCCCCCN=c1n(CCCCCCC)c(=O)ss1	5	[8, 9, 10, 11, 13]
CC(CCCN(CCCl)CCCl)NC1=C2C=CC(=CC2=NC=C1)Cl.OC(=O)C3=C(O)C(=C4C=CC=CC4=C3)CC5=C6C=CC=CC6=CC(=C5O)C(O)=O	CC(Nc1ccnc2cc(Cl)ccc12)CCCN(CCCl)CCCl.OC(=O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O	30	[13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 27, 28, 30, 31, 32, 33, 34, 35, 36, 37, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48]
COC1=CC2=C(N[CH](C)CCCN(CCCl)CCCl)C3=CC=C(Cl)C=C3N=C2C=C1	ClCCN(CCCl)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	14	[2, 3, 4, 5, 20, 21, 22, 23, 25, 26, 27, 28, 29, 30]
OC1=NC(=NN=C1)O	Oc1cnnc(O)n1	6	[1, 2, 3, 4, 5, 6]
CC1=C(O)N=C(O)N=N1	Cc1nnc(O)nc1O	6	[1, 2, 4, 5, 7, 8]
NS(=O)(=O)C1=CC(=NC(=N1)O)O	NS(=O)(=O)c1cc(O)nc(O)n1	6	[4, 5, 6, 7, 8, 9]
CS(=O)(=O)C1=CC(=NC(=N1)O)O	CS(=O)(=O)c1cc(O)nc(O)n1	6	[4, 5, 6, 7, 8, 9]
CCS(=O)(=O)C1=CC(=NC(=N1)O)O	CCS(=O)(=O)c1cc(O)nc(O)n1	6	[5, 6, 7, 8, 9, 10]
OC1=NC(=NC(=C1)S(=O)(=O)CC2=CC=CC=C2)O	Oc1cc(S(=O)(=O)Cc2ccccc2)nc(O)n1	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 15, 16]
CSC1=NC(=C(CO)C=N1)N	CSc1ncc(CO)c(N)n1	6	[2, 3, 4, 5, 8, 9]
#CN(C)C[C-]12C3=C4C5=C1[Fe++]23456789[C-]%10C6=C7C8=C9%10	CN(C)C[C-]12[Fe+2]3456789([C-]%10C3=C4C5=C6%10)C(=C17)C8=C29	0	[]
C[CH](Cl)CN(C[CH](C)Cl)CC1=C(O)C=C(CN(C[CH](C)Cl)C[CH](C)Cl)C(=C1)O	CC(Cl)CN(CC(C)Cl)Cc1cc(O)c(CN(CC(C)Cl)CC(C)Cl)cc1O	6	[12, 13, 15, 16, 29, 30]
CC(C)CN(CCC1=CC=C(C=C1)[N+]([O-])=O)CC(C)C	CC(C)CN(CCc1ccc([N+](=O)[O-])cc1)CC(C)C	6	[7, 8, 9, 10, 11, 12]
C[CH](OC(C)=O)C1=CC(=CC=C1)C#N	CC(=O)OC(C)c1cccc(C#N)c1	6	[7, 8, 9, 10, 11, 12]
OC(=O)C1=C(OC(=C1C(O)=O)C2=CC=CC=C2)C3=CC=CC=C3	OC(=O)c1c(c2ccccc2)oc(c2ccccc2)c1C(=O)O	17	[3, 4, 5, 6, 7, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
CC(=O)C1=C(C=C)C=CC=C1	CC(=O)c1ccccc1C=C	6	[3, 4, 7, 8, 9, 10]
[O-][N+](=O)CC1=CC=CC=C1	[O-][N+](=O)Cc1ccccc1	6	[4, 5, 6, 7, 8, 9]
CC(C)CNCCC1=CC=C(C=C1)[N+]([O-])=O	CC(C)CNCCc1ccc([N+](=O)[O-])cc1	6	[7, 8, 9, 10, 11, 12]
CN(C)CCC1=C(C=CC=C1)[N+]([O-])=O	CN(C)CCc1ccccc1[N+](=O)[O-]	6	[5, 6, 7, 8, 9, 10]
CN(C)C1=CC(=C(C=C1)N=NC2=CC=C(C=C2)[N+]([O-])=O)C=C	CN(C)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)c(C=C)c1	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
CN(C)C1=C(C=C)C=C(C=C1)N=NC2=CC=C(C=C2)[N+]([O-])=O	CN(C)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1C=C	12	[3, 4, 7, 8, 9, 10, 13, 14, 15, 16, 17, 18]
C[CH](O)C1=CC=C(C=C1)N(C)C	CN(C)c1ccc(C(C)O)cc1	6	[4, 5, 6, 7, 8, 9]
CC(=O)O[CH](CCCC1=C(C=CC=C1)[N+]([O-])=O)C#N	CC(=O)OC(CCCc1ccccc1[N+](=O)[O-])C#N	6	[9, 10, 11, 12, 13, 14]
C=CC1=CC(=CC=C1)C#N	C=Cc1cccc(C#N)c1	6	[2, 3, 4, 5, 6, 7]
CCCC[C](CC)(CCC#N)C=O	CCCCC(CC)(C=O)CCC#N	0	[]
CC[C](C)(CC(O)=O)CC(=O)OC	CCC(C)(CC(=O)O)CC(=O)OC	0	[]
CCOC(=O)C[C](C)(O)C1=CC=C(C=C)C=C1	CCOC(=O)CC(C)(O)c1ccc(C=C)cc1	6	[9, 10, 11, 12, 15, 16]
CCCCC(CC)(CC(O)=O)CC(O)=O	CCCCC(CC)(CC(=O)O)CC(=O)O	0	[]
[O-][N+](=O)C1=CC=C(CCNC2CCCCC2)C=C1	[O-][N+](=O)c1ccc(CCNC2CCCCC2)cc1	6	[3, 4, 5, 6, 16, 17]
CCCCN(CCCC)CCC1=CC=C(C=C1)[N+]([O-])=O	CCCCN(CCCC)CCc1ccc([N+](=O)[O-])cc1	6	[11, 12, 13, 14, 15, 16]
CN(C1=CC=CC(=C1)C(C)=O)S(=O)(=O)C2=CC=C(C)C=C2	CN(S(=O)(=O)c1ccc(C)cc1)c1cccc(C(=O)C)c1	12	[2, 3, 4, 5, 6, 7, 14, 15, 16, 17, 19, 20]
CN(C)C1=CC=C(C=C1)C=C[N+]([O-])=O	CN(C)c1ccc(C=C[N+](=O)[O-])cc1	6	[3, 4, 5, 6, 7, 8]
C[CH](O)C1=CC=CC(=C1)N(C)C	CN(C)c1cccc(C(C)O)c1	6	[4, 5, 6, 7, 8, 9]
CCCCCCCC=CC1=CC=C(C=C1)N(C)C	CCCCCCCC=Cc1ccc(N(C)C)cc1	6	[9, 10, 11, 12, 13, 14]
O=C(NNC(=O)OCC1=CC=CC=C1)OCC2=CC=CC=C2	O=C(OCc1ccccc1)NNC(=O)OCc1ccccc1	12	[8, 9, 10, 11, 12, 13, 16, 17, 18, 19, 20, 21]
CCN(CC)CCC1=C(C=CC=C1)[N+]([O-])=O	CCN(CC)CCc1ccccc1[N+](=O)[O-]	6	[7, 8, 9, 10, 11, 12]
CC[C](C)(O)C1=CC=C(C=C)C=C1	CCC(C)(O)c1ccc(C=C)cc1	6	[5, 6, 7, 8, 11, 12]
OCCN1CCCCC1	OCCN1CCCCC1	0	[]
CN(C)CCC1=CC=C(C=C1)[N+]([O-])=O	CN(C)CCc1ccc([N+](=O)[O-])cc1	6	[5, 6, 7, 8, 9, 10]
CCC1=C(C=CC=C1)N(C)C	CCc1ccccc1N(C)C	6	[2, 3, 4, 5, 6, 7]
O=CC1=CC=C(OC(=O)C2=CC=CC=C2)C=C1	O=Cc1ccc(OC(=O)c2ccccc2)cc1	12	[2, 3, 4, 5, 9, 10, 11, 12, 13, 14, 15, 16]
O=C1C2=C(C=CC=C2)C(=O)C3=C(OC(=C13)C4=CC=CC=C4)C5=CC=CC=C5	O=C1c2ccccc2C(=O)c2c(c3ccccc3)oc(c3ccccc3)c12	23	[2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
CC1=C(F)C=C(F)C=C1	Cc1ccc(F)cc1F	6	[1, 2, 4, 5, 7, 8]
[O-][N+](=O)C1=C(CCNCC2=CC=CC=C2)C=CC=C1	[O-][N+](=O)c1c(CCNCc2ccccc2)cccc1	12	[3, 4, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CCCNCCC1=C(C=CC=C1)[N+]([O-])=O	CCCNCCc1ccccc1[N+](=O)[O-]	6	[6, 7, 8, 9, 10, 11]
CCNCCC1=C(C=CC=C1)[N+]([O-])=O	CCNCCc1ccccc1[N+](=O)[O-]	6	[5, 6, 7, 8, 9, 10]
CC1=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C(C)O1	Cc1oc(C)c2C(=O)c3ccccc3C(=O)c12	11	[1, 2, 5, 6, 7, 8, 9, 10, 13, 14, 16]
CN(C)C1=CC=C(C=CN=NC2=CC=C(Br)C=C2)C=C1	CN(C)c1ccc(C=CN=Nc2ccc(Br)cc2)cc1	12	[3, 4, 5, 6, 11, 12, 13, 14, 16, 17, 18, 19]
CN(C)C1=CC=C(C=C)C=C1	CN(C)c1ccc(C=C)cc1	6	[3, 4, 5, 6, 9, 10]
CN(C)C1=CC=CC(=C1)C=C	CN(C)c1cccc(C=C)c1	6	[3, 4, 5, 6, 7, 8]
CC1=CC=CC2=C1C(=O)C3=C(OC(=C3C2=O)C4=CC=CC=C4)C5=CC=CC=C5	Cc1cccc2C(=O)c3c(c4ccccc4)oc(c4ccccc4)c3C(=O)c12	23	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27]
CCOC(=O)N=NC(=O)OCC	CCOC(=O)N=NC(=O)OCC	0	[]
CC(C)NCCC1=C(C=CC=C1)[N+]([O-])=O	CC(C)NCCc1ccccc1[N+](=O)[O-]	6	[6, 7, 8, 9, 10, 11]
CCCNCCC1=CC=C(C=C1)[N+]([O-])=O	CCCNCCc1ccc([N+](=O)[O-])cc1	6	[6, 7, 8, 9, 10, 11]
CCCCNCCC1=C(C=CC=C1)[N+]([O-])=O	CCCCNCCc1ccccc1[N+](=O)[O-]	6	[7, 8, 9, 10, 11, 12]
CCCCNCCC1=CC=C(C=C1)[N+]([O-])=O	CCCCNCCc1ccc([N+](=O)[O-])cc1	6	[7, 8, 9, 10, 11, 12]
[O-][N+](=O)C1=CC=C(CCN2CCCCC2)C=C1	[O-][N+](=O)c1ccc(CCN2CCCCC2)cc1	6	[3, 4, 5, 6, 15, 16]
CC1=C2C(=O)C3=C(C=CC=C3)C(=NNC4=C(C=C(C=C4)[N+]([O-])=O)[N+]([O-])=O)C2=C(C)O1	Cc1oc(C)c2C(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc3C(=O)c12	17	[1, 2, 5, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19, 26, 27, 29]
CCC1=C(C=CC(=C1)N(C)C)N=NC2=CC=C(C=C2)[N+]([O-])=O	CCc1cc(N(C)C)ccc1N=Nc1ccc([N+](=O)[O-])cc1	12	[2, 3, 4, 5, 6, 7, 13, 14, 15, 16, 17, 18]
CN(C)C1=C(C=C)C=CC=C1	CN(C)c1ccccc1C=C	6	[3, 4, 7, 8, 9, 10]
OC(=O)C=CC1=CC=C(OC(=O)C2=CC=CC=C2)C=C1	OC(=O)C=Cc1ccc(OC(=O)c2ccccc2)cc1	12	[5, 6, 7, 8, 12, 13, 14, 15, 16, 17, 18, 19]
CC1=C(C)C=C(C=C1)C(=O)C2=C(OC(=C2C(O)=O)C3=CC=CC=C3)C4=CC=CC=C4	Cc1ccc(C(=O)c2c(c3ccccc3)oc(c3ccccc3)c2C(=O)O)cc1C	23	[1, 2, 4, 5, 6, 7, 10, 11, 12, 13, 14, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29]
CCOC(=O)[CH](CCC1=C(C=CC=C1)[N+]([O-])=O)C(C)=O	CCOC(=O)C(CCc1ccccc1[N+](=O)[O-])C(=O)C	6	[9, 10, 11, 12, 13, 14]
C=NCC#N	C=NCC#N	0	[]
CC(=O)C1=CC=C(CCN2CCCC2)C=C1	CC(=O)c1ccc(CCN2CCCC2)cc1	6	[3, 4, 5, 6, 14, 15]
CC(C)CNCCC1=C(C=CC=C1)[N+]([O-])=O	CC(C)CNCCc1ccccc1[N+](=O)[O-]	6	[7, 8, 9, 10, 11, 12]
CC(C)NCCC1=CC=C(C=C1)[N+]([O-])=O	CC(C)NCCc1ccc([N+](=O)[O-])cc1	6	[6, 7, 8, 9, 10, 11]
[O-][N+](=O)C1=C(CCN2CCCCC2)C=CC=C1	[O-][N+](=O)c1ccccc1CCN1CCCCC1	6	[3, 4, 13, 14, 15, 16]
CCCN(CCC)CCC1=CC=C(C=C1)[N+]([O-])=O	CCCN(CCC)CCc1ccc([N+](=O)[O-])cc1	6	[9, 10, 11, 12, 13, 14]
CC(=O)C1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C)C=C2	CC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1	12	[3, 4, 5, 6, 7, 8, 13, 14, 15, 16, 18, 19]
[O-][N+](=O)C1=CC=C(CCBr)C=C1	[O-][N+](=O)c1ccc(CCBr)cc1	6	[3, 4, 5, 6, 10, 11]
CN(C)C1=C(CCO)C=CC=C1	CN(C)c1ccccc1CCO	6	[3, 4, 8, 9, 10, 11]
CNC1=C(C=C)C=CC=C1	CNc1ccccc1C=C	6	[2, 3, 6, 7, 8, 9]
CN(C)C1=CC=C(C=C1)[CH]2C[CH](N(N=C2)C3=CC=CC=C3)C4=CC=C(C=C4)N(C)C	CN(C)c1ccc(C2CC(c3ccc(N(C)C)cc3)N(c3ccccc3)N=C2)cc1	18	[3, 4, 5, 6, 7, 8, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28]
COC(=O)C(CCC1=CC=C(C=C1)[N+]([O-])=O)C(=O)OC	COC(=O)C(CCc1ccc([N+](=O)[O-])cc1)C(=O)OC	6	[7, 8, 9, 10, 11, 12]
N1C2=CC=CC=C2C3=CC=CC=C13	[nH]1c2ccccc2c2ccccc12	13	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
CC1=CC(=C(C)C=C1N)CC2=C(C)C=C(N)C(=C2)C	Cc1cc(Cc2cc(C)c(N)cc2C)c(C)cc1N	12	[1, 2, 3, 4, 6, 7, 10, 11, 13, 14, 16, 17]
NC1=CC=C(C=C1)C2=CC=C(N)C=C2	Nc1ccc(c2ccc(N)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 13]
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	0	[]
CNC1=CC=CC=C1	CNc1ccccc1	6	[2, 3, 4, 5, 6, 7]
COC(=O)C1=CC=C(C=C1)C(=O)OC	COC(=O)c1ccc(C(=O)OC)cc1	6	[4, 5, 6, 7, 8, 9]
OC1=CC=CC(=C1)C=O	Oc1cccc(C=O)c1	6	[1, 2, 3, 4, 5, 6]
CCCCCCCCCCCCSC(N)=N	CCCCCCCCCCCCSC(=N)N	0	[]
CCCCCCCCCCCCCCCCSC(N)=N	CCCCCCCCCCCCCCCCSC(=N)N	0	[]
CCNC(=S)NCC	CCNC(=S)NCC	0	[]
NC1=CC2=C(C=CS2)C=C1	Nc1ccc2ccsc2c1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CN(C)C1=CC=C(C=C1)C(C#N)(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C	CN(C)c1ccc(C(C#N)(c2ccccc2)c2ccc(N(C)C)cc2)cc1	18	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
N(NC1=CC=CC=C1)C2=CC=CC=C2	c1ccc(NNc2ccccc2)cc1	12	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
NC(=S)NNC(N)=S	NC(=S)NNC(=S)N	0	[]
ClC1=NC(=NC(=N1)Cl)Cl	Clc1nc(Cl)nc(Cl)n1	6	[1, 2, 3, 4, 5, 6]
C=CCN(CC=C)C#N	C=CCN(CC=C)C#N	0	[]
N#CSC1=CC=C(NC2=CC=C(SC#N)C=C2)C=C1	N#CSc1ccc(Nc2ccc(SC#N)cc2)cc1	12	[3, 4, 5, 6, 8, 9, 10, 11, 15, 16, 17, 18]
CNC(S)=S	CNC(=S)S	0	[]
CC(C)C=NC=C(C)C	CC(C)C=NC=C(C)C	0	[]
CCCCCCCCCCSC(NCC)=NCC	CCCCCCCCCCSC(=NCC)NCC	0	[]
CCCCCCCCCCCCSC(NC)=NC	CCCCCCCCCCCCSC(=NC)NC	0	[]
CCCCCCCCCCCCCCSC(NC)=NC	CCCCCCCCCCCCCCSC(=NC)NC	0	[]
CCCCCCCCCCCCSC(NCC)=NCC	CCCCCCCCCCCCSC(=NCC)NCC	0	[]
CCCCCCCCCCCCCCSC(NCC)=NCC	CCCCCCCCCCCCCCSC(=NCC)NCC	0	[]
CCCCCCCCCCCCCCCCSC(NC)=NC	CCCCCCCCCCCCCCCCSC(=NC)NC	0	[]
CCCCCCCCCCCCCCCCSC(NCC)=NCC	CCCCCCCCCCCCCCCCSC(=NCC)NCC	0	[]
NC1=CC=C(C=C1Cl)C2=CC(=C(N)C=C2)Cl	Nc1ccc(c2ccc(N)c(Cl)c2)cc1Cl	12	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 13, 14]
BrN1C(=O)C2=C(C=CC=C2)C1=O	BrN1C(=O)c2ccccc2C1=O	6	[4, 5, 6, 7, 8, 9]
[O-][N+](=O)C1=CC=C(Br)C=C1	[O-][N+](=O)c1ccc(Br)cc1	6	[3, 4, 5, 6, 8, 9]
NCC1=CC=C(C=C1)S(N)(=O)=O	NCc1ccc(S(=O)(=O)N)cc1	6	[2, 3, 4, 5, 6, 7]
NC1=NC(=NC(=N1)N)SCC(O)=O	Nc1nc(N)nc(SCC(=O)O)n1	6	[1, 2, 3, 4, 5, 6]
NC1=C(Br)C=C(Br)C2=C1C(=O)C3=C(C=CC=C3)C2=O	Nc1c(Br)cc(Br)c2C(=O)c3ccccc3C(=O)c12	12	[1, 2, 4, 5, 7, 8, 11, 12, 13, 14, 15, 16]
NC1=CC=CC2=C1C(=O)C3=C(C=C(Cl)C=C3)C2=O	Nc1cccc2C(=O)c3cc(Cl)ccc3C(=O)c12	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 14, 15]
OC1=C2N=CC=CC2=C(Cl)C=C1I	Oc1c(I)cc(Cl)c2cccnc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 10, 11]
NCCOS(O)(=O)=O	NCCOS(=O)(=O)O	0	[]
NC(=O)COC1=C(Cl)C=C(Cl)C=C1	NC(=O)COc1ccc(Cl)cc1Cl	6	[5, 6, 8, 9, 11, 12]
CCCCOCCOCCSC#N	CCCCOCCOCCSC#N	0	[]
CC1(C)[CH]2CC[C]1(C)[CH](C2)OC(=O)CSC#N	CC1(C)C2CCC1(C)C(OC(=O)CSC#N)C2	0	[]
CCCCNS(=O)(=O)C1=CC=CC=C1	CCCCNS(=O)(=O)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
CCCCN(CCCC)S(=O)(=O)C1=CC=CC=C1	CCCCN(S(=O)(=O)c1ccccc1)CCCC	6	[12, 13, 14, 15, 16, 17]
[O-][N+](=O)C1=CC(=CC=C1)I	[O-][N+](=O)c1cccc(I)c1	6	[3, 4, 5, 6, 7, 8]
CN(C)C1=CC=C(C=C1)S(O)(=O)=O	CN(C)c1ccc(S(=O)(=O)O)cc1	6	[3, 4, 5, 6, 7, 8]
CCS(=O)(=O)C1=CC(=C(OC)C=C1)N	CCS(=O)(=O)c1ccc(OC)c(N)c1	6	[5, 6, 7, 8, 11, 12]
NS(=O)(=O)C1=CC=C(C=C1)[As](O)(O)=O	NS(=O)(=O)c1ccc([As](=O)(O)O)cc1	6	[4, 5, 6, 7, 8, 9]
CCS(=O)(=O)C1=C(N)C=C(C=C1)C(F)(F)F	CCS(=O)(=O)c1ccc(C(F)(F)F)cc1N	6	[5, 6, 8, 9, 10, 11]
CC(=O)CC(=O)NC1=CC=C(Cl)C=C1	CC(=O)CC(=O)Nc1ccc(Cl)cc1	6	[7, 8, 9, 10, 12, 13]
O[As](O)(=O)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)C3=CC=CC=C3	O[As](=O)(O)c1ccc(S(=O)(=O)Nc2ccc(c3ccccc3)cc2)cc1	18	[4, 5, 6, 7, 8, 9, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
NC1=C(C=C(Cl)C=C1)[N+]([O-])=O	Nc1ccc(Cl)cc1[N+](=O)[O-]	6	[1, 2, 3, 4, 6, 7]
CCNS(=O)(=O)C1=CC=CC=C1	CCNS(=O)(=O)c1ccccc1	6	[6, 7, 8, 9, 10, 11]
NC1=C(Cl)C=C(C=C1)[N+]([O-])=O	Nc1ccc([N+](=O)[O-])cc1Cl	6	[1, 2, 4, 5, 6, 7]
CC(C)NS(=O)(=O)C1=CC=CC=C1	CC(C)NS(=O)(=O)c1ccccc1	6	[7, 8, 9, 10, 11, 12]
CC(=O)NC1=CC=C(C=C1)C=NNC(N)=S	CC(=O)Nc1ccc(C=NNC(=S)N)cc1	6	[4, 5, 6, 7, 8, 9]
CCN(CC)S(=O)(=O)C1=CC=CC=C1	CCN(CC)S(=O)(=O)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
CC1(C)[CH]2CC[C]1(C)[CH](C2)OC(=O)CSC#N	CC1(C)C2CCC1(C)C(OC(=O)CSC#N)C2	0	[]
OCCN(CCO)C1=[S+][Hg]2(S1)SC(=[S+]2)N(CCO)CCO	OCCN(CCO)C1=[S+][Hg]2(S1)SC(N(CCO)CCO)=[S+]2	0	[]
O=S1C2=C(NC3=C1C=CC=C3)C=CC=C2	O=S1c2ccccc2Nc2ccccc12	12	[2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
NC(=S)NN=CC1=CC=C(O)C=C1	NC(=S)NN=Cc1ccc(O)cc1	6	[6, 7, 8, 9, 11, 12]
CC1=CC(C)(C)NC(=S)N1CCO	CC1=CC(C)(C)NC(=S)N1CCO	0	[]
CC(=O)OCCN(CCOC(C)=O)C(C)=O	CC(=O)OCCN(CCOC(=O)C)C(=O)C	0	[]
NNC(=O)C1=CC(=CC=C1)[N+]([O-])=O	NNC(=O)c1cccc([N+](=O)[O-])c1	6	[4, 5, 6, 7, 8, 9]
CCCCN1C(=O)C2=C(C=CC=C2)C1=O	CCCCN1C(=O)c2ccccc2C1=O	6	[7, 8, 9, 10, 11, 12]
[O-][N+](=O)C1=CC(=C(C=CC2=CC=CC=C2)C=C1)[N+]([O-])=O	[O-][N+](=O)c1cc([N+](=O)[O-])c(C=Cc2ccccc2)cc1	12	[3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 15, 16]
CN(C)C1=CC=C(C=C1)C2(OC(=O)C3=C2C=CC=C3)C4=CC=C(C=C4)N(C)C	CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3ccccc23)cc1	18	[3, 4, 5, 6, 7, 8, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24]
CN(C)C1=CC=C(C=C1)C2(OC(=O)C3=C2C=CC(=C3)N(C)C)C4=CC=C(C=C4)N(C)C	CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc23)cc1	18	[3, 4, 5, 6, 7, 8, 13, 14, 15, 16, 17, 18, 22, 23, 24, 25, 26, 27]
CN(C)C1=CC=C(C=C1)C(O)C2=CC=C(C=C2)N(C)C	CN(C)c1ccc(C(O)c2ccc(N(C)C)cc2)cc1	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
OC(=O)C1=C2C=CC=CC2=NC(=C1)O	OC(=O)c1cc(O)nc2ccccc12	10	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
[O-][N+](=O)C1=CC=C(C=C1)[CH](C#N)[CH](CC(=O)C2=CC=CC=C2)C3=CC=CC=C3	[O-][N+](=O)c1ccc(C(C#N)C(CC(=O)c2ccccc2)c2ccccc2)cc1	18	[3, 4, 5, 6, 7, 8, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29]
[O-][N+](=O)C1=CC=C(C=C1)[CH](C#N)[CH](CC(=O)C2=CC=CC=C2)C3=CC=CC=C3	[O-][N+](=O)c1ccc(C(C#N)C(CC(=O)c2ccccc2)c2ccccc2)cc1	18	[3, 4, 5, 6, 7, 8, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29]
O=C1C(CCC#N)(CCC#N)CCC1(CCC#N)CCC#N	O=C1C(CCC#N)(CCC#N)CCC1(CCC#N)CCC#N	0	[]
CCOC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2	CCOC(=O)N(c1ccccc1)c1ccccc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
CCOC(=O)C(CC)=NO	CCOC(=O)C(=NO)CC	0	[]
CC1(C)[CH]2CC[C]1(C)C(=O)[CH]2N.OS(O)(=O)=O	CC1(C)C2CCC1(C)C(=O)C2N.OS(=O)(=O)O	0	[]
CN(CCCC[CH]1CCCN(C1)C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3	CN(CCCCC1CCCN(C(=O)c2ccccc2)C1)C(=O)c1ccccc1	12	[15, 16, 17, 18, 19, 20, 23, 24, 25, 26, 27, 28]
NC1=C(CCO)C=CC=C1	Nc1ccccc1CCO	6	[1, 2, 6, 7, 8, 9]
CC1=C2C=CC=CC2=CC=C1	Cc1cccc2ccccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CC1=CC2=C(C=CC=C2)C=C1	Cc1ccc2ccccc2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CCC(CO)(CO)CO	CCC(CO)(CO)CO	0	[]
CCCCCC(O)(CCCCC)CCCCCCCCC1=C(O)C(=O)C2=C(C=CC=C2)C1=O	CCCCCC(O)(CCCCC)CCCCCCCCC1=C(O)C(=O)c2ccccc2C1=O	6	[25, 26, 27, 28, 29, 30]
CCCCC[CH]1O[CH]1C[CH]2O[CH]2CCCCCCCC(=O)OC	CCCCCC1OC1CC1OC1CCCCCCCC(=O)OC	0	[]
CCCCCC1OC1CC2OC2CCCCCCCC(O)=O	CCCCCC1OC1CC1OC1CCCCCCCC(=O)O	0	[]
CCCCCCCCC1OC1CCCCCCCC(=O)OCC2CO2	CCCCCCCCC1OC1CCCCCCCC(=O)OCC1CO1	0	[]
CCN(CC)C[CH](O)C1=C2C=CC=CC2=C3CCCCC3=C1	CCN(CC)CC(O)c1cc2CCCCc2c2ccccc12	10	[9, 10, 11, 12, 13, 14, 15, 16, 21, 22]
CCCCN(CCCC)C[CH](O)C1=CC2=C3C=CC=CC3=CC=C2C=C1	CCCCN(CCCC)CC(O)c1cc2c(ccc3ccccc23)cc1	14	[13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
COC1=CC(=C2N=CC=CC2=C1)NC(=O)CCN3CCOCC3	COc1cc(NC(=O)CCN2CCOCC2)c2ncccc2c1	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
CCC[CH](C)NCCCCCNC1=C2N=CC=CC2=CC(=C1)OC	CCCC(C)NCCCCCNc1cc(OC)cc2cccnc12	10	[13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
CCC(CC)NCCCCCNC1=C2N=CC=CC2=CC(=C1)OC.OP(O)(O)=O	CCC(CC)NCCCCCNc1cc(OC)cc2cccnc12.OP(=O)(O)O	10	[12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
COC1=CC(=C2N=CC=CC2=C1)NCCCCCNC3CCCCC3	COc1cc(NCCCCCNC2CCCCC2)c2ncccc2c1	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
COC1=CC(=C2N=CC=CC2=C1)NC(=N)NC(N)=N	COc1cc(NC(=N)NC(=N)N)c2ncccc2c1	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
NC1=NC2=C(N(C=O)[CH](CNC3=CC=C(C=C3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=N1)O	Nc1nc(O)c2N(C=O)C(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CNc2n1	12	[1, 2, 3, 4, 12, 13, 14, 15, 16, 17, 33, 34]
CCN(CC)C1=CC=C(N[CH]([CH](O)C2=CC=CC=C2)C3=CC=CC=C3)C=C1	CCN(CC)c1ccc(NC(C(O)c2ccccc2)c2ccccc2)cc1	18	[5, 6, 7, 8, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28]
COC1=CC(=C2N=CC=CC2=C1)NCCCCCCN(CC=C)CC=C	COc1cc(NCCCCCCN(CC=C)CC=C)c2ncccc2c1	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
CCN(CC)C[CH](O)C1=CC2=C(C=CC=C2)C=C1	CCN(CC)CC(O)c1cc2ccccc2cc1	10	[9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CCN(CC)CCCNC1=CC(=C(NC2=CC=CC=C2)C3=CC=CN=C13)OC	CCN(CC)CCCNc1cc(OC)c(Nc2ccccc2)c2c1nccc2	16	[9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
CN(C)C1=CC=C(C=C[CH](O)C2=CC=CC=C2)C=C1	CN(C)c1ccc(C=CC(O)c2ccccc2)cc1	12	[3, 4, 5, 6, 12, 13, 14, 15, 16, 17, 18, 19]
CCC(C)(C)NCCCCCNC1=C2N=CC=CC2=CC(=C1)OC	CCC(C)(C)NCCCCCNc1c2ncccc2cc(OC)c1	10	[12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
COC1=CC(=C2N=CC(=C(C)C2=C1)C)NCCCCCNC(C)C	COc1cc(NCCCCCNC(C)C)c2ncc(C)c(C)c2c1	10	[2, 3, 4, 5, 6, 7, 8, 9, 11, 12]
CCOC(=O)NC1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)N(CC)CC	CCOC(=O)Nc1ccc(C(=O)C=Cc2ccc(N(CC)CC)cc2)cc1	12	[6, 7, 8, 9, 10, 11, 16, 17, 18, 19, 20, 21]
CCCCCCCCCCCCCCCCCC1=NCCCN1CCO	CCCCCCCCCCCCCCCCCC1=NCCCN1CCO	0	[]
CCN(CC)CCCCCNC1=C2N=CC=CC2=CC(=C1)OC(=O)C3=CC=CC=C3	CCN(CCCCCNc1c2ncccc2cc(OC(=O)c2ccccc2)c1)CC	16	[11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 24, 25, 26, 27, 28, 29]
CCOC(=O)NC1=CC=C(C=C1)C(=O)[CH]([CH](N2CCOCC2)C3=CC=CC=C3)N4CCOCC4	CCOC(=O)Nc1ccc(C(=O)C(N2CCOCC2)C(c2ccccc2)N2CCOCC2)cc1	12	[6, 7, 8, 9, 10, 11, 24, 25, 26, 27, 28, 29]
COC1=C2N=C3CCCCC3=C(NCCCN(CCC(C)C)CCC(C)C)C2=CC=C1.OP(O)(O)=O	COc1c2nc3CCCCc3c(NCCCN(CCC(C)C)CCC(C)C)c2ccc1.OP(=O)(O)O	10	[2, 3, 4, 5, 10, 11, 27, 28, 29, 30]
CCCCCN(CCCCC)CCCNC1=C2CCCCC2=NC3=C(OC)C=CC=C13.OP(O)(O)=O	CCCCCN(CCCCC)CCCNc1c2CCCCc2nc2c(OC)cccc12.O=P(O)(O)O	10	[15, 16, 21, 22, 23, 24, 27, 28, 29, 30]
COC1=CC=C(CN(CCN(C)C)C2=CC=CC=N2)C=C1.OC(=O)C=CC(O)=O	COc1ccc(CN(CCN(C)C)c2ncccc2)cc1.OC(=O)C=CC(=O)O	12	[2, 3, 4, 5, 13, 14, 15, 16, 17, 18, 19, 20]
CCCCC(N)CCCNC1=C2N=CC=CC2=CC(=C1)OC.OC(=O)C(O)=O	CCCCC(N)CCCNc1cc(OC)cc2cccnc12.OC(=O)C(=O)O	10	[10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
CCCNCCCCC(C)NC1=C2N=CC=CC2=CC(=C1)OC.OC(=O)C(O)=O	CCCNCCCCC(C)Nc1c2ncccc2cc(OC)c1.OC(=O)C(=O)O	10	[11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
COC1=CC(=C2N=CC=CC2=C1)NCCCCCCN3CCNCC3.OC(=O)C(O)=O	COc1cc(NCCCCCCN2CCNCC2)c2ncccc2c1.OC(=O)C(=O)O	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
CCN(CC)CCCCCCCNC1=C2C=CC=CC2=CC=N1.OC(=O)C(O)=O	CCN(CC)CCCCCCCNc1nccc2c1cccc2.OC(=O)C(=O)O	10	[13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
C[CH]1N[CH](C)S[CH](C)S1	CC1NC(C)SC(C)S1	0	[]
CN(CCC1CCCCC1)CCC2CCCCC2	CN(CCC1CCCCC1)CCC1CCCCC1	0	[]
CCCCCCN(CCCCCC)CCCNC1=C2C=CC=CC2=CC=N1	CCCCCCN(CCCCCC)CCCNc1nccc2c1cccc2	10	[17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
CCCN1N=NNC1=N	CCCn1nn[nH]c1=N	5	[3, 4, 5, 6, 7]
CC(C)NCC[CH](C)NC1=CC=C(Cl)C=C1	CC(C)NCCC(C)Nc1ccc(Cl)cc1	6	[10, 11, 12, 13, 15, 16]
CC(C)NCCCCCNC1=CC(=CC2=CC=CN=C12)Cl	CC(C)NCCCCCNc1cc(Cl)cc2cccnc12	10	[10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
ClC1=CC2=C(N3CCCCC3)C4=C(CCCC4)N=C2C=C1	Clc1cc2c(nc3CCCCc3c2N2CCCCC2)cc1	10	[1, 2, 3, 4, 11, 12, 17, 18, 19, 20]
C[CH](CCCN1CCCC1)NC2=C3C=CC(=CC3=NC=C2)Cl	CC(Nc1ccnc2cc(Cl)ccc12)CCCN1CCCC1	10	[12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
CC(C)CCN(CCCNC1=C2CCCCC2=NC3=C1C=CC=C3)CCC(C)C.OP(O)(O)=O	CC(C)CCN(CCCNc1c2CCCCc2nc2c1cccc2)CCC(C)C.OP(=O)(O)O	10	[10, 11, 16, 17, 18, 19, 20, 21, 22, 23]
ClC1=CC2=C(C=C1)C(=CC=N2)NC3CCC(CC3)NC4CCCCC4	Clc1cc2nccc(NC3CCC(NC4CCCCC4)CC3)c2cc1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(N)C=N2	Nc1ccc(S(=O)(=O)c2ncc(N)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 15, 16]
NS(=O)(=O)C1=CC=C(N[CH](C[CH](C2=CC=CC=C2)S(O)(=O)=O)S(O)(=O)=O)C=C1	NS(=O)(=O)c1ccc(NC(CC(c2ccccc2)S(=O)(=O)O)S(=O)(=O)O)cc1	12	[4, 5, 6, 7, 14, 15, 16, 17, 18, 19, 28, 29]
COC1=CC=C(NC2=C3C=CC(=CC3=NC=C2)Cl)C=C1CNCC(C)C	COc1ccc(Nc2ccnc3c2ccc(Cl)c3)cc1CNCC(C)C	16	[2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 18, 19]
CCCCN(CCCC)CCC[CH](O)C1=C2C=C(OC)C=CC2=NC3=C1C=CC(=C3)Cl	CCCCN(CCCC)CCCC(O)c1c2ccc(Cl)cc2nc2ccc(OC)cc12	14	[15, 16, 17, 18, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30]
CCN(CC)C(=CC(=O)C1=CC=C(Cl)C=C1)C(=O)C2=CC=C(Cl)C=C2	CCN(CC)C(=CC(=O)c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1	12	[9, 10, 11, 12, 14, 15, 18, 19, 20, 21, 23, 24]
CC(C)CNC[CH](O)C1=C2C=CC(=C(C)C2=NC(=C1)C3=CC=C(Cl)C=C3)Cl	CC(C)CNCC(O)c1cc(c2ccc(Cl)cc2)nc2c(C)c(Cl)ccc12	16	[9, 10, 11, 12, 13, 14, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26]
NC1=CC=C(C=C1)P(O)O	Nc1ccc(P(O)O)cc1	6	[1, 2, 3, 4, 5, 6]
CC(=O)SCC(=O)NC1=CC=C(Cl)C=C1	CC(=O)SCC(=O)Nc1ccc(Cl)cc1	6	[8, 9, 10, 11, 13, 14]
ClC1=CC=C(C=CC=CC(=O)NC(=N)NC#N)C=C1	Clc1ccc(C=CC=CC(=O)NC(=N)NC#N)cc1	6	[1, 2, 3, 4, 17, 18]
CCN(CC)C1=CC=C(N[CH](C(=O)C2=CC=CC=C2)C3=CC=CC=C3)C=C1	CCN(CC)c1ccc(NC(C(=O)c2ccccc2)c2ccccc2)cc1	18	[5, 6, 7, 8, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27]
CCCCCCCCCCCC1=NCCN1CCNCCCC	CCCCCCCCCCCC1=NCCN1CCNCCCC	0	[]
C[CH](O)C(F)(F)C(F)(F)C(F)(F)F	CC(O)C(F)(F)C(C(F)(F)F)(F)F	0	[]
O[CH](CBr)C(F)(F)F	OC(CBr)C(F)(F)F	0	[]
[O-][N+](=O)C=CC(F)(F)F	[O-][N+](=O)C=CC(F)(F)F	0	[]
CC(C)(O)C(F)(F)F	CC(C)(O)C(F)(F)F	0	[]
[O-][N+](=O)CC1CCCCC1	[O-][N+](=O)CC1CCCCC1	0	[]
CC[CH](CO)[N+]([O-])=O	CCC(CO)[N+](=O)[O-]	0	[]
CC[CH](O)C(F)(F)C(F)(F)F	CCC(O)C(F)(F)C(F)(F)F	0	[]
C[CH](O)C(F)(F)F	CC(O)C(F)(F)F	0	[]
NC1=C(C(=C(C=C1[N+]([O-])=O)[N+]([O-])=O)N)[N+]([O-])=O	[O-][N+](=O)c1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1N	6	[1, 2, 3, 4, 5, 6]
CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F	CCOC(=O)C(F)(F)C(C(F)(F)F)(F)F	0	[]
C[CH]([CH](O)C(F)(F)F)[N+]([O-])=O	CC(C(O)C(F)(F)F)[N+](=O)[O-]	0	[]
CC(=O)C1=C(C=CC=C1)[N+]([O-])=O	CC(=O)c1ccccc1[N+](=O)[O-]	6	[3, 4, 5, 6, 7, 8]
CC(C)(Cl)[N+]([O-])=O	CC(C)(Cl)[N+](=O)[O-]	0	[]
CCC[CH]([CH](O)CC)[N+]([O-])=O	CCCC([N+](=O)[O-])C(O)CC	0	[]
CC[CH](O)[CH](CC)[N+]([O-])=O	CCC(O)C(CC)[N+](=O)[O-]	0	[]
CCCCC[N+]([O-])=O	CCCCC[N+](=O)[O-]	0	[]
OCCNC(=O)C(=O)NCCO	OCCNC(=O)C(=O)NCCO	0	[]
N#CCSC1=C2C=CC=CC2=CC=C1	N#CCSc1cccc2ccccc12	10	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
CCCC[N+]([O-])=O	CCCC[N+](=O)[O-]	0	[]
CCCC[CH](C(=O)OCC)[N+]([O-])=O	CCCCC(C(=O)OCC)[N+](=O)[O-]	0	[]
CCOC(=O)[CH](C1=CC=CC=C1)S(O)(=O)=O	CCOC(=O)C(c1ccccc1)S(=O)(=O)O	6	[7, 8, 9, 10, 11, 12]
CC(C)(C)[N+]([O-])=O	CC(C)(C)[N+](=O)[O-]	0	[]
CCCC(CCC)[N+]([O-])=O	CCCC(CCC)[N+](=O)[O-]	0	[]
CC1=C(Cl)C=CC(=C1)S(C)(=O)=O	Cc1cc(S(=O)(=O)C)ccc1Cl	6	[1, 2, 4, 5, 6, 7]
S(C#CC1=CC=CC=C1)C2=CC=CC=C2	S(C#Cc1ccccc1)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CCCCCC[CH](C)[N+]([O-])=O	CCCCCCC(C)[N+](=O)[O-]	0	[]
CCOC(=O)C(C)(C)[N+]([O-])=O	CCOC(=O)C(C)(C)[N+](=O)[O-]	0	[]
CCCCCCCCCC[N+]([O-])=O	CCCCCCCCCC[N+](=O)[O-]	0	[]
CC(C)(C)CC(C)(C)[N+]([O-])=O	CC(C)(C)CC(C)(C)[N+](=O)[O-]	0	[]
CCCCCCCC[N+]([O-])=O	CCCCCCCC[N+](=O)[O-]	0	[]
CC(C)C[N+]([O-])=O	CC(C)C[N+](=O)[O-]	0	[]
CCOC(=O)CCCS(C)(=O)=O	CCOC(=O)CCCS(=O)(=O)C	0	[]
OS(=O)(=O)CCCCS(=O)(=O)C1=CC=CC=C1	OS(=O)(=O)CCCCS(=O)(=O)c1ccccc1	6	[11, 12, 13, 14, 15, 16]
CCCCCCSC1=CC=C(C)C=C1	CCCCCCSc1ccc(C)cc1	6	[7, 8, 9, 10, 12, 13]
CSCC(=O)C1=CC=CC=C1	CSCC(=O)c1ccccc1	6	[5, 6, 7, 8, 9, 10]
CCN(C1=CC=CC=C1)S(=O)(=O)[CH](C2=CC=CC=C2)C(=O)C3=CC=CC=C3	CCN(c1ccccc1)S(=O)(=O)C(C(=O)c1ccccc1)c1ccccc1	18	[3, 4, 5, 6, 7, 8, 14, 15, 16, 17, 18, 19, 22, 23, 24, 25, 26, 27]
CS(=O)(=O)C=CC1=CC=CC=C1	CS(=O)(=O)C=Cc1ccccc1	6	[6, 7, 8, 9, 10, 11]
OC(=O)C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2	OC(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1	12	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17]
Br[CH](CS(=O)(=O)C1=CC=CC=C1)C2=CC=CC=C2	BrC(CS(=O)(=O)c1ccccc1)c1ccccc1	12	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CCOC(=O)C(CCC#N)(CCC#N)C(=O)OCC	CCOC(=O)C(CCC#N)(CCC#N)C(=O)OCC	0	[]
O=C1OC(=C2OC(=O)C3=C2C=CC=C3)C4=C1C=CC=C4	O=C1OC(=C2OC(=O)c3ccccc23)c2ccccc12	12	[8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
C[C](O)(CC1=CC=CC=C1)C2=CC=CC=C2	CC(O)(Cc1ccccc1)c1ccccc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
C[CH]([CH](O)C(F)(F)F)[N+](C)(C)C	CC(C(O)C(F)(F)F)[N+](C)(C)C	0	[]
CCO[CH]([CH](C)N)C(F)(F)F	CCOC(C(F)(F)F)C(N)C	0	[]
C[C](Cl)(CCl)C(=O)NCNC(=O)[C](C)(Cl)CCl	ClCC(C)(Cl)C(=O)NCNC(=O)C(C)(Cl)CCl	0	[]
[O-][N+](=O)CCCCCC[N+]([O-])=O	[O-][N+](=O)CCCCCC[N+](=O)[O-]	0	[]
CN1CC2=C(C=CC=C2)C1=O	CN1Cc2ccccc2C1=O	6	[3, 4, 5, 6, 7, 8]
CC(=O)N[CH](C1=CC=CC=C1)C2=C3C=CC=CC3=CC=C2O	CC(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12	16	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
NNC(=O)CCCO	NNC(=O)CCCO	0	[]
CCCC(=O)N[CH]1C[CH]2CC[C]1(C)C2(C)C	CCCC(=O)NC1CC2CCC1(C)C2(C)C	0	[]
CC(=O)N[CH]1C[CH]2CC[C]1(C)C2(C)C	CC(=O)NC1CC2CCC1(C)C2(C)C	0	[]
OC(=O)CNS(=O)(=O)C1=CC=CC=C1	OC(=O)CNS(=O)(=O)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
CCCCC(=O)N[CH]1C[CH]2CC[C]1(C)C2(C)C	CCCCC(=O)NC1CC2CCC1(C)C2(C)C	0	[]
OC1=C(CN2CCCCC2)C3=CC=CC=C3C=C1	Oc1c(CN2CCCCC2)c2ccccc2cc1	10	[1, 2, 10, 11, 12, 13, 14, 15, 16, 17]
O=C(C1=CC=CC=C1)C(CCC#N)(CCC#N)CCC#N	O=C(C(CCC#N)(CCC#N)CCC#N)c1ccccc1	6	[2, 3, 4, 5, 6, 7]
CC(C)(C)OC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O	[O-][N+](=O)c1cc(C(=O)OC(C)(C)C)cc([N+](=O)[O-])c1	6	[7, 8, 9, 10, 11, 12]
[O-][N+](=O)C1=CC=C(C=C1)C(=O)OC2=C(CN3CCOCC3)C4=C(C=CC=C4)C=C2	[O-][N+](=O)c1ccc(C(=O)Oc2c(CN3CCOCC3)c3ccccc3cc2)cc1	16	[3, 4, 5, 6, 7, 8, 12, 13, 21, 22, 23, 24, 25, 26, 27, 28]
O=C(NCC[CH](CNC(=O)C1=CC=CC=C1)CC2=CC=CC=C2)C3=CC=CC=C3	O=C(NCCC(CNC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1	18	[11, 12, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29]
O=C1NCC2=C1C=CC=C2	O=C1NCc2ccccc12	6	[4, 5, 6, 7, 8, 9]
OC(=O)C=CC(=O)NNC(=O)C=CC(O)=O	OC(=O)C=CC(=O)NNC(=O)C=CC(=O)O	0	[]
C[CH]1[CH](C)C(=O)N2N(C1=O)C(=O)[CH](C)[CH](C)C2=O	O=C1N2C(=O)C(C)C(C)C(=O)N2C(=O)C(C)C1C	0	[]
O=C1C[CH](C(=O)N2N1C(=O)[CH](CC2=O)C3=CC=CC=C3)C4=CC=CC=C4	O=C1CC(c2ccccc2)C(=O)N2C(=O)CC(c3ccccc3)C(=O)N12	12	[16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27]
O=C1N2N(C(=O)C3=C1C=CC=C3)C(=O)C4=CC=CC=C4C2=O	O=c1c2ccccc2c(=O)n2c(=O)c3ccccc3c(=O)n12	18	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20]
O=C1CCC(=O)N2N1C(=O)CCC2=O	O=C1CCC(=O)N2C(=O)CCC(=O)N12	0	[]
OC(=O)CCC(=O)NNC(=O)CCC(O)=O	OC(=O)CCC(=O)NNC(=O)CCC(=O)O	0	[]
CC1=CC=C(O)C=C1	Cc1ccc(O)cc1	6	[1, 2, 3, 4, 6, 7]
CC(C)(C)C1=CC=C(O)C=C1	CC(C)(C)c1ccc(O)cc1	6	[4, 5, 6, 7, 9, 10]
CC(=O)C1=CC=C(O)C=C1	CC(=O)c1ccc(O)cc1	6	[3, 4, 5, 6, 8, 9]
C[CH](O)CC[CH](C)O	CC(O)CCC(C)O	0	[]
OCCCCCCCl	OCCCCCCCl	0	[]
ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl	ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl	0	[]
NC1=NC(=C2N=CNC2=N1)O	Nc1nc(O)c2nc[nH]c2n1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CCCCCCCO	CCCCCCCO	0	[]
CCCCCCCCCCCCCCCCC#N	CCCCCCCCCCCCCCCCC#N	0	[]
COC(=O)CCBr	COC(=O)CCBr	0	[]
CCCC[CH](C)O	CCCCC(C)O	0	[]
CC1=CC=CO1	Cc1occc1	5	[1, 2, 3, 4, 5]
C[CH]1CN[CH](C)CN1	CC1CNC(C)CN1	0	[]
C[CH]1CCCC(=O)C1	CC1CCCC(=O)C1	0	[]
CCCCCCCC(=O)OC	CCCCCCCC(=O)OC	0	[]
C[C](O)(CO)CCl	CC(O)(CO)CCl	0	[]
CCCCCCC(C)=O	CCCCCCC(=O)C	0	[]
CCCCCCCCCC(=O)OC	CCCCCCCCCC(=O)OC	0	[]
CC1CCC(O)CC1	CC1CCC(O)CC1	0	[]
CN(C)C(N)=N.OS(O)(=O)=O	CN(C)C(=N)N.OS(=O)(=O)O	0	[]
CC(=O)CCC(O)=O	CC(=O)CCC(=O)O	0	[]
OC(=O)C1=CC=C2C=CC=CC2=C1O	OC(=O)c1c(O)c2ccccc2cc1	10	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
CS(O)(=O)=O	CS(=O)(=O)O	0	[]
OC(=O)C1=CC2=C(C=CC=C2)C=C1O	OC(=O)c1cc2ccccc2cc1O	10	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
OCCCC1=CC=NC=C1	OCCCc1ccncc1	6	[4, 5, 6, 7, 8, 9]
CNC1=CC=CC2=C1C(=O)C3=C(C=CC=C3)C2=O	CNc1cccc2C(=O)c3ccccc3C(=O)c12	12	[2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15]
CC(C)[CH]1CC[CH](C)C[CH]1OC(C)=O	CC(C)C1C(OC(=O)C)CC(C)CC1	0	[]
OCCS	OCCS	0	[]
CCCCCCCCCCCCO	CCCCCCCCCCCCO	0	[]
CC(C)[CH]1CC[CH](C)C[CH]1OC(=O)C2=C(O)C=CC=C2	CC(C)C1C(OC(=O)c2c(O)cccc2)CC(C)CC1	6	[16, 17, 19, 20, 21, 22]
CCCCCC1=NCCN1CCO	CCCCCC1=NCCN1CCO	0	[]
O=C1N(C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)C1=O	O=C1N(c2ccccc2)C(=O)C(c2ccccc2)(c2ccccc2)C1=O	18	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
OC1=C(C(=O)N(C2=CC=CC=C2)C1=O)C3=CC=CC=C3	OC1=C(c2ccccc2)C(=O)N(c2ccccc2)C1=O	12	[6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19]
CCOC(=O)C(O)=C(C#N)C1=C(C)C=CC(=C1)C	CCOC(=O)C(=C(C#N)c1cc(C)ccc1C)O	6	[10, 11, 13, 14, 15, 16]
CCC1(CC)C(=O)N=C(NC2=CC=CC=C2)N(C1=O)C3=CC=CC=C3	CCC1(CC)C(=O)N=C(Nc2ccccc2)N(c2ccccc2)C1=O	12	[10, 11, 12, 13, 14, 15, 19, 20, 21, 22, 23, 24]
CCN1C(=O)C(=O)C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3	CCN1C(=O)C(=O)C(c2ccccc2)(c2ccccc2)C1=O	12	[10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
CCC1(CC)C(=O)N(C(=O)C1=O)C2=CC=CC=C2	CCC1(CC)C(=O)N(c2ccccc2)C(=O)C1=O	6	[12, 13, 14, 15, 16, 17]
CCC1(CCSC#N)C(=O)NC(=O)NC1=O	CCC1(CCSC#N)C(=O)NC(=O)NC1=O	0	[]
CCCC1(CCS)C(=O)NC(=O)NC1=O	CCCC1(CCS)C(=O)NC(=O)NC1=O	0	[]
CCCCNC(=S)NCCCC	CCCCNC(=S)NCCCC	0	[]
CNC(=S)NC1=CC=CC=C1	CNC(=S)Nc1ccccc1	6	[5, 6, 7, 8, 9, 10]
CCC1(CCSC(N)=N)C(=O)NC(=O)NC1=O	CCC1(CCSC(=N)N)C(=O)NC(=O)NC1=O	0	[]
CC(C)OC(=O)NC1=C(Cl)C=CC=C1	CC(C)OC(=O)Nc1ccccc1Cl	6	[7, 8, 10, 11, 12, 13]
COC1=C(I)C=C(C=C1)[N+]([O-])=O	COc1ccc([N+](=O)[O-])cc1I	6	[2, 3, 5, 6, 7, 8]
NC1=CC=C(C=C1S(O)(=O)=O)C2=CC(=C(N)C=C2)S(O)(=O)=O	Nc1ccc(c2ccc(N)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 16, 17]
CN(C(C)=O)C1=C2C(=CC=C1)C=CC=C2S(O)(=O)=O	CN(C(=O)C)c1cccc2cccc(S(=O)(=O)O)c12	10	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
OC(=O)[CH](Br)CCCCNC(=O)C1=CC=CC=C1	OC(=O)C(Br)CCCCNC(=O)c1ccccc1	6	[13, 14, 15, 16, 17, 18]
CCCCCCCCCCCCCCCCC(O)=O	CCCCCCCCCCCCCCCCC(=O)O	0	[]
NS(=O)(=O)C1=CC=C(C=C1)N=NN(CCO)CCO	NS(=O)(=O)c1ccc(N=NN(CCO)CCO)cc1	6	[4, 5, 6, 7, 8, 9]
CC(=O)N(C1=CC=CC=C1)C2=NC3=CC=CC=C3S2	CC(=O)N(c1ccccc1)c1sc2ccccc2n1	15	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
[O-][N+](=O)C1=CC(=CS1)[N+]([O-])=O	[O-][N+](=O)c1scc([N+](=O)[O-])c1	5	[3, 4, 5, 6, 7]
[O-][N+](=O)C1=CSC2=C1C=CC=C2	[O-][N+](=O)c1csc2ccccc12	9	[3, 4, 5, 6, 7, 8, 9, 10, 11]
CCOC(=O)C(=CNC1=CC(=CC=C1)Cl)C(=O)OCC	CCOC(=O)C(=CNc1cccc(Cl)c1)C(=O)OCC	6	[8, 9, 10, 11, 12, 13]
CSCC[CH](NCCC(O)=O)C(O)=O	CSCCC(NCCC(=O)O)C(=O)O	0	[]
COC1=CC(=C2N=CC=CC2=C1Br)[N+]([O-])=O	COc1cc([N+](=O)[O-])c2ncccc2c1Br	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
OS(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C1	OS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1	12	[4, 5, 6, 7, 11, 12, 13, 14, 15, 16, 17, 18]
CC1=CC=C(C=C1)S(=O)(=O)NC2=C3CCCC3=NC(=C2)O	Cc1ccc(S(=O)(=O)Nc2cc(O)nc3CCCc23)cc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 16, 17, 18, 19]
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C3CCCC3=N2)N	Cc1ccc(S(=O)(=O)Oc2cc(N)c3CCCc3n2)cc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 18, 19]
S=C(CC1=CC2=C(C=CC=C2)C=C1)N3CCOCC3	S=C(N1CCOCC1)Cc1ccc2ccccc2c1	10	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
CCN(CC)C(=S)SCCO	CCN(CC)C(=S)SCCO	0	[]
COC(=O)C1=CC(=C2C=CC(=CC2=N1)Cl)O	COC(=O)c1cc(O)c2ccc(Cl)cc2n1	10	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
CC1=CC=C(Cl)C2=NC(=C(C)C(=C12)O)C(O)=O	Cc1ccc(Cl)c2nc(C(=O)O)c(C)c(O)c12	10	[1, 2, 3, 4, 6, 7, 8, 9, 11, 12]
CC1=CC(C)(C)NC(=S)N1C2=CC=C(C=C2)[N+]([O-])=O	CC1=CC(C)(C)NC(=S)N1c1ccc([N+](=O)[O-])cc1	6	[10, 11, 12, 13, 14, 15]
CC(=O)C1=C(O)C=CC(=C1)O	CC(=O)c1cc(O)ccc1O	6	[3, 4, 6, 7, 8, 9]
CCN(CC)C(=S)SCCOCCSC(=S)N(CC)CC	CCN(CC)C(=S)SCCOCCSC(=S)N(CC)CC	0	[]
COC1=CC=C(C=C1)C=NNC2=NC3=CC=CC=C3S2	COc1ccc(C=NNc2sc3ccccc3n2)cc1	15	[2, 3, 4, 5, 6, 7, 11, 12, 13, 14, 15, 16, 17, 18, 19]
CC(=O)NC1=CC=C(C=C1)C=NNC2=NC3=CC=CC=C3S2	CC(=O)Nc1ccc(C=NNc2sc3ccccc3n2)cc1	15	[4, 5, 6, 7, 8, 9, 13, 14, 15, 16, 17, 18, 19, 20, 21]
NC1=CC(=C(C=C1)C2=C(C=C(N)C=C2)S(O)(=O)=O)S(O)(=O)=O	Nc1ccc(c2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 13]
NC1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=C(O)C3=C2O)S(O)(=O)=O)S(O)(=O)=O	Nc1ccc(N=Nc2c(O)c3c(O)cc(S(=O)(=O)O)cc3cc2S(=O)(=O)O)cc1	16	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 15, 16, 18, 19]
ClC1=CC=CC(=C1)NC(=O)OCCOC(=O)NC2=CC(=CC=C2)Cl	O=C(OCCOC(=O)Nc1cccc(Cl)c1)Nc1cccc(Cl)c1	12	[1, 2, 3, 4, 5, 6, 17, 18, 19, 20, 21, 22]
OC(=O)C1=NN(C(=O)C1N=NC2=C(C=CC=C2)S(O)(=O)=O)C3=C(C=CC=C3)S(O)(=O)=O.C4CCC(CC4)NC5CCCCC5	OC(=O)C1=NN(c2ccccc2S(=O)(=O)O)C(=O)C1N=Nc1ccccc1S(=O)(=O)O.C1CCC(NC2CCCCC2)CC1	12	[11, 12, 13, 14, 15, 16, 21, 22, 23, 24, 25, 26]
CC[CH](CS(O)(=O)=O)[N+]([O-])=O	CCC(CS(=O)(=O)O)[N+](=O)[O-]	0	[]
[O-][N+](=O)[CH]1[CH]([CH]1C(=O)C2=CC=C(Cl)C=C2)C3=CC=CC=C3	[O-][N+](=O)C1C(C(=O)c2ccc(Cl)cc2)C1c1ccccc1	12	[11, 12, 13, 14, 16, 17, 18, 19, 20, 21, 22, 23]
N#CCC#N	N#CCC#N	0	[]
OCCOC=O	OCCOC=O	0	[]
OC1=CC=C([Hg]Cl)C=C1	Oc1ccc([Hg]Cl)cc1	6	[1, 2, 3, 4, 7, 8]
OC(=O)C1=C(I)C=CC=C1	OC(=O)c1ccccc1I	6	[3, 4, 6, 7, 8, 9]
OC(=O)C1=CC=C(I)C=C1	OC(=O)c1ccc(I)cc1	6	[3, 4, 5, 6, 8, 9]
CC1=C(I)C=CC=C1	Cc1ccccc1I	6	[1, 2, 4, 5, 6, 7]
CC1=CC(=CC=C1)I	Cc1cccc(I)c1	6	[1, 2, 3, 4, 5, 6]
CC1=CC=C(I)C=C1	Cc1ccc(I)cc1	6	[1, 2, 3, 4, 6, 7]
COC1=CC=C(C=C1)C#N	COc1ccc(C#N)cc1	6	[2, 3, 4, 5, 6, 7]
COC1=C(C=CC=C1)C(O)=O	COc1ccccc1C(=O)O	6	[2, 3, 4, 5, 6, 7]
CC1=CC(=C(C)C=C1)I	Cc1ccc(C)c(I)c1	6	[1, 2, 3, 4, 6, 7]
CC1=CC(=C(I)C=C1)C	Cc1ccc(I)c(C)c1	6	[1, 2, 3, 4, 6, 7]
CCOC1=CC=C(I)C=C1	CCOc1ccc(I)cc1	6	[3, 4, 5, 6, 8, 9]
CNC1=C(C=CC=C1)C(O)=O	CNc1ccccc1C(=O)O	6	[2, 3, 4, 5, 6, 7]
COC(=O)C1=CC=C(N)C=C1	COC(=O)c1ccc(N)cc1	6	[4, 5, 6, 7, 9, 10]
OC1=C2N=CC=CC2=C(C=C1I)S(O)(=O)=O	Oc1c(I)cc(S(=O)(=O)O)c2cccnc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CCC(=O)C1=C(O)C=CC=C1	CCC(=O)c1ccccc1O	6	[4, 5, 7, 8, 9, 10]
IC1=CC2=C(C=CC=C2)C=C1	Ic1ccc2ccccc2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
OC(=O)CC1=CNC2=C1C=CC=C2	OC(=O)Cc1c[nH]c2ccccc12	9	[4, 5, 6, 7, 8, 9, 10, 11, 12]
CCCCCC(=O)OC1=C(OC)C=CC=C1	CCCCCC(=O)Oc1ccccc1OC	6	[8, 9, 12, 13, 14, 15]
CC(C)=CCC[C](C)(O)C=C	CC(=CCCC(C)(O)C=C)C	0	[]
CN(C1=CC=CC=C1)C2=CC=CC=C2	CN(c1ccccc1)c1ccccc1	12	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
IC1=CC=C(C=C1)C2=CC=CC=C2	Ic1ccc(c2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
OC1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(O)(=O)=O	Oc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
COC1=CC=C(C=C1)C2=CC=CC=C2	COc1ccc(c2ccccc2)cc1	12	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(Cl)C(=C2)C	Cc1ccc(S(=O)(=O)Oc2cc(C)c(Cl)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 16, 17]
COC1=C(OC(=O)C2=CC=CC=C2)C=CC=C1	COc1ccccc1OC(=O)c1ccccc1	12	[2, 3, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
CCOC(=O)[C](CC)(C(=O)OC)C1=CC=CC=C1	CCOC(=O)C(CC)(C(=O)OC)c1ccccc1	6	[12, 13, 14, 15, 16, 17]
COC(=O)C1=C(C=CC=C1)C(=O)C2=CC=CC=C2	COC(=O)c1ccccc1C(=O)c1ccccc1	12	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
COC1=C(OC(=O)OC2=C(OC)C=CC=C2)C=CC=C1	COc1ccccc1OC(=O)Oc1ccccc1OC	12	[2, 3, 8, 9, 12, 13, 14, 15, 16, 17, 18, 19]
[O-][N+](=O)C1=CC(=CC=C1)C=CC(=O)C=CC2=CC=CC(=C2)[N+]([O-])=O	O=C(C=Cc1cccc([N+](=O)[O-])c1)C=Cc1cccc([N+](=O)[O-])c1	12	[3, 4, 5, 6, 7, 8, 15, 16, 17, 18, 19, 20]
CCC1=C(CC)C(=C(CC)C(=C1CC)CC)CC	CCc1c(CC)c(CC)c(CC)c(CC)c1CC	6	[2, 3, 6, 7, 10, 11]
CON	CON	0	[]
CNN.OS(O)(=O)=O	CNN.OS(=O)(=O)O	0	[]
CNC(N)=N.OS(O)(=O)=O	CNC(=N)N.OS(=O)(=O)O	0	[]
C[CH](Cl)[CH](O)C#N	CC(Cl)C(O)C#N	0	[]
OCCCC#N	OCCCC#N	0	[]
C[CH](O)CC(O)=O	CC(O)CC(=O)O	0	[]
N#CCCCC#N	N#CCCCC#N	0	[]
[O-][N+](=O)C1=CC=C(Br)C(=C1)[N+]([O-])=O	[O-][N+](=O)c1ccc(Br)c([N+](=O)[O-])c1	6	[3, 4, 5, 6, 8, 9]
[O-][N+](=O)C1=CC=C(C=C1)[N+]([O-])=O	[O-][N+](=O)c1ccc([N+](=O)[O-])cc1	6	[3, 4, 5, 6, 7, 8]
OC(=O)C1=C(C=CC(=C1)[N+]([O-])=O)[N+]([O-])=O	[O-][N+](=O)c1ccc([N+](=O)[O-])c(C(=O)O)c1	6	[3, 4, 5, 6, 7, 8]
OC1=C(C=O)C=C(Cl)C=C1	Oc1ccc(Cl)cc1C=O	6	[1, 2, 5, 6, 8, 9]
O=C1NC2=CC=CC=C2O1	O=c1[nH]c2ccccc2o1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
NNC1=CC=C(C=C1)C(O)=O	NNc1ccc(C(=O)O)cc1	6	[2, 3, 4, 5, 6, 7]
OCC1=C(O)C=CC=C1	OCc1ccccc1O	6	[2, 3, 5, 6, 7, 8]
COC1=C(O)C=CC=C1	COc1ccccc1O	6	[2, 3, 5, 6, 7, 8]
CC1CCC(=O)CC1	CC1CCC(=O)CC1	0	[]
CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O	COC1OC(CO)C(O)C(O)C1O	0	[]
C[CH]1CCCN[CH]1C	CC1CCCNC1C	0	[]
CCCCCCC(N)=O	CCCCCCC(=O)N	0	[]
CC(=CC1=C(Cl)C=CC=C1)C2=CC=CC=N2	CC(=Cc1ccccc1Cl)c1ncccc1	12	[3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
OCCCCCCCO	OCCCCCCCO	0	[]
OC1=NC2=C(C=C(C=C2C(=N1)O)[N+]([O-])=O)[N+]([O-])=O	[O-][N+](=O)c1cc2c(O)nc(O)nc2c([N+](=O)[O-])c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
COC(=O)C1=C(N)C(=CC(=C1)Br)Br	COC(=O)c1cc(Br)cc(Br)c1N	6	[4, 5, 7, 8, 9, 10]
CC1=NC2=CC=CC=C2O1	Cc1oc2ccccc2n1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CC1=NC2=CC=CC=C2S1	Cc1sc2ccccc2n1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CC1=CC2=C(NC=N2)C=C1	Cc1ccc2[nH]cnc2c1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
COC(=O)C1=CC=C(O)C=C1	COC(=O)c1ccc(O)cc1	6	[4, 5, 6, 7, 9, 10]
CN(C=O)C1=CC=CC=C1	CN(C=O)c1ccccc1	6	[4, 5, 6, 7, 8, 9]
CC1=CC(=C(O)C=C1)C	Cc1ccc(O)c(C)c1	6	[1, 2, 3, 4, 6, 7]
COC1=C(N)C=C(N)C(=C1)C	COc1cc(C)c(N)cc1N	6	[2, 3, 5, 6, 8, 9]
COC1=C(OC(C)=O)C=CC=C1	COc1ccccc1OC(=O)C	6	[2, 3, 8, 9, 10, 11]
CCN(C)C1=CC=CC=C1	CCN(C)c1ccccc1	6	[4, 5, 6, 7, 8, 9]
CCCCCCCOC(C)=O	CCCCCCCOC(=O)C	0	[]
CCCCCCCC(C(O)=O)C(O)=O	CCCCCCCC(C(=O)O)C(=O)O	0	[]
CC1=CC=CC2=C(C)C=C(O)N=C12	Cc1cccc2c(C)cc(O)nc12	10	[1, 2, 3, 4, 5, 6, 8, 9, 11, 12]
[O-][N+](=O)C1=CC=C(C=C1)N=[N+]([O-])C2=CC=C(C=C2)[N+]([O-])=O	[O-][N+](=O)c1ccc(N=[N+]([O-])c2ccc([N+](=O)[O-])cc2)cc1	12	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17]
OCCCCCC=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O	[O-][N+](=O)c1cc([N+](=O)[O-])c(NN=CCCCCCO)cc1	6	[9, 10, 11, 12, 13, 14]
CC1=C(C)C(=C(C)C(=C1C)C)C	Cc1c(C)c(C)c(C)c(C)c1C	6	[1, 2, 4, 5, 7, 8]
C[CH](N)C(=O)NO	CC(N)C(=O)NO	0	[]
Cl[Hg]C1=CC=C(Cl)S1	Cl[Hg]c1sc(Cl)cc1	5	[2, 3, 4, 5, 7]
NCC(=O)NO	NCC(=O)NO	0	[]
ON(N=O)C1=CC=CC=N1	ON(N=O)c1ccccn1	6	[4, 5, 6, 7, 8, 9]
OC1=CC(=O)C(=CC1=O)O	OC1=CC(=O)C(O)=CC1=O	0	[]
O1N(N=[O+][Cd]12ON(N=[O+]2)C3=CC=CC=C3)C4=CC=CC=C4	c1ccc(N2N=[O+][Cd]3([O+]=NN(c4ccccc4)O3)O2)cc1	12	[9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
ON(N=O)C1=CC=CC=C1	ON(N=O)c1ccccc1	6	[4, 5, 6, 7, 8, 9]
OC1=C2C=CC=NC2=C(O)N=N1	Oc1nnc(O)c2ncccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 10, 11]
CCC(=O)C1=CC(=C(Br)S1)[N+]([O-])=O	CCC(=O)c1sc(Br)c([N+](=O)[O-])c1	5	[4, 5, 6, 7, 9]
NC(=S)NC1=C(N)C=CC=C1	NC(=S)Nc1ccccc1N	6	[4, 5, 7, 8, 9, 10]
CC(=NO)C1=C(O)C(=C(O)C=C1)O	CC(=NO)c1ccc(O)c(O)c1O	6	[4, 5, 7, 8, 10, 11]
NC(=N)SCC1=CC=C(C=C1)[N+]([O-])=O	NC(=N)SCc1ccc([N+](=O)[O-])cc1	6	[5, 6, 7, 8, 9, 10]
ClC1=NC(=NC(=N1)NC2=C(Cl)C=CC=C2)Cl	Clc1nc(Cl)nc(Nc2ccccc2Cl)n1	12	[1, 2, 3, 4, 5, 6, 8, 9, 11, 12, 13, 14]
OC1=C2N=CC=CC2=C(C=C1)N=O	Oc1ccc(N=O)c2cccnc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CC[Hg]SC1=C(C=CC=C1)C(O)=O	CC[Hg]Sc1ccccc1C(=O)O	6	[4, 5, 6, 7, 8, 9]
OC1=C2C=CC=CC2=C(Cl)C(=C1Cl)Cl	Oc1c(Cl)c(Cl)c(Cl)c2c1cccc2	10	[1, 2, 3, 4, 5, 6, 7, 8, 10, 11]
CC1=NN(C[C]1(C)N=O)C2=CC=C(Cl)C=C2	CC1=NN(c2ccc(Cl)cc2)CC1(C)N=O	6	[9, 10, 11, 12, 14, 15]
CCCCCC[CH](C)OC(=O)[CH](C)O	CCCCCCC(C)OC(=O)C(O)C	0	[]
OC1=CC=C(C=C1Cl)C2=CC=CC=C2	Oc1ccc(c2ccccc2)cc1Cl	12	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
CCC(C)(C)C1=CC=C(OCCOC(C)=O)C=C1	CCC(C)(C)c1ccc(OCCOC(=O)C)cc1	6	[5, 6, 7, 8, 16, 17]
CCNC1=C(Cl)C(=O)C2=C(C=CC=C2)C1=O	CCNC1=C(Cl)C(=O)c2ccccc2C1=O	6	[8, 9, 10, 11, 12, 13]
OC(=O)CCCCC[CH]1CCCC=C1	OC(=O)CCCCCC1C=CCCC1	0	[]
ClC1=C(Cl)C(=C(OC(=O)NC2=CC=CC=C2)C(=C1Cl)Cl)Cl	Clc1c(Cl)c(Cl)c(OC(=O)Nc2ccccc2)c(Cl)c1Cl	12	[1, 2, 4, 5, 10, 11, 12, 13, 14, 15, 16, 17]
[O-][N+](=O)C1=CC(=C(NN=CC2=CC=CC=C2)C=C1)[N+]([O-])=O	[O-][N+](=O)c1cc([N+](=O)[O-])c(NN=Cc2ccccc2)cc1	12	[3, 4, 5, 6, 10, 11, 12, 13, 14, 15, 16, 17]
O=CN(C1=CC=CC=C1)C2=CC=CC=C2	O=CN(c1ccccc1)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
OC1=C(C=C(Cl)C=C1)C(C2=C(O)C=CC(=C2)Cl)C(Cl)(Cl)Cl	Clc1ccc(O)c(C(C(Cl)(Cl)Cl)c2cc(Cl)ccc2O)c1	12	[1, 2, 3, 4, 6, 7, 9, 10, 12, 13, 14, 15]
OC(=O)C1=C(NC(=O)C2=CC=CC=C2)C=CC=C1	OC(=O)c1c(NC(=O)c2ccccc2)cccc1	12	[3, 4, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
O=C(OC1=C2N=CC=CC2=CC=C1)C3=CC=CN=C3	O=C(Oc1c2ncccc2ccc1)c1cccnc1	16	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CCCCCCCCCCCC(=O)OCCOCCO	CCCCCCCCCCCC(=O)OCCOCCO	0	[]
CC(=O)OC1=C(CC2=C(OC(C)=O)C=C(Cl)C=C2)C=CC(=C1)Cl	CC(=O)Oc1cc(Cl)ccc1Cc1ccc(Cl)cc1OC(=O)C	12	[4, 5, 7, 8, 13, 14, 16, 17, 18, 19, 20, 21]
OC1=C2N=CC=CC2=C(C=C1)N=C3C=CC(=O)C4=C3C=CC=N4	Oc1ccc(N=C2C=CC(=O)c3ncccc23)c2cccnc12	16	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 17, 18, 19, 20, 21, 22]
O=C1C2=C(C=CC=C2)C(=O)C3=C1C=C4CCCCC4=C3	O=C1c2ccccc2C(=O)c2cc3CCCCc3cc12	12	[2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 18, 19]
OC(=O)C1=C(CC2=CC3=C(CCCC3)C=C2)C=CC=C1	OC(=O)c1ccccc1Cc1ccc2CCCCc2c1	12	[3, 4, 6, 7, 8, 9, 14, 15, 16, 17, 18, 19]
CC1=CC=C(C=C1)S([O-])(=O)=O.OC2=CC(=C(O)C3=C2C=CC=C3)[N+]4=CC5=C(C=CC=C5)C=C4	Cc1ccc(S(=O)(=O)[O-])cc1.Oc1cc([n+]2ccc3ccccc3c2)c(O)c2c1cccc2	26	[1, 2, 3, 4, 5, 6, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32]
O=C(CCCC1CCCCC1)OC2=C3N=CC=CC3=CC=C2	O=C(Oc1c2ncccc2ccc1)CCCC1CCCCC1	10	[12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
CCCCCCCCCCCCCCCCCC(=O)OC[CH](O)CO	CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO	0	[]
CC1=CC(=C(CCCC(=O)C2=C(C)C=C(C)C=C2C)C(=C1)C)C	Cc1cc(C)c(CCCC(=O)c2c(C)cc(C)cc2C)c(C)c1	12	[1, 2, 3, 4, 10, 11, 13, 14, 16, 17, 19, 20]
C1=CC=[N+](C=C1)C2C3=C(C=CC=C3)C(C4=C2C=CC=C4)[N+]5=CC=CC=C5	c1cc[n+](C2c3ccccc3C([n+]3ccccc3)c3ccccc23)cc1	24	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
CC(C)CCCC(C)C1CCC2C3CC(SC(N)=N)C4(O)CC(O)CCC4(C)C3CCC12C.CC5=CC=C(C=C5)S(O)(=O)=O	CC(C)CCCC(C)C1CCC2C3CC(SC(=N)N)C4(O)CC(O)CCC4(C)C3CCC12C.Cc1ccc(S(=O)(=O)O)cc1	6	[34, 35, 36, 37, 38, 39]
CNC1=C(O)C=CC=C1.OS(O)(=O)=O	CNc1ccccc1O.OS(=O)(=O)O	6	[2, 3, 5, 6, 7, 8]
CCCCN(CCCC)C1=[S+][Zn]2(S1)SC(=[S+]2)N(CCCC)CCCC	CCCCN(CCCC)C1=[S+][Zn]2(S1)SC(N(CCCC)CCCC)=[S+]2	0	[]
CCC[CH](O)[CH](CC)CO	CCCC(O)C(CC)CO	0	[]
OC(=O)CN1C(=N)SC2=C1C=CC=C2	OC(=O)Cn1c(=N)sc2ccccc12	9	[4, 5, 7, 8, 9, 10, 11, 12, 13]
CC1=C2C=CC=CC2=NC(=C1)I	Cc1cc(I)nc2ccccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
OCCC1=CNC2=C1C=CC=C2	OCCc1c[nH]c2ccccc12	9	[3, 4, 5, 6, 7, 8, 9, 10, 11]
CCOC(=O)CC(=CC(=O)OCC)C(=O)OCC	CCOC(=O)CC(=CC(=O)OCC)C(=O)OCC	0	[]
CCCCCCCCCCCCC#N	CCCCCCCCCCCCC#N	0	[]
CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC	CCOC(=O)CC(OC(=O)C)(CC(=O)OCC)C(=O)OCC	0	[]
CCCCCCCCCCCC(=O)O[CH](C)CO	CCCCCCCCCCCC(=O)OC(C)CO	0	[]
CCCCCCCCCCCC(=O)N(CC)CC	CCCCCCCCCCCC(=O)N(CC)CC	0	[]
CCCCCCCCCCCC(=O)OCCCCC	CCCCCCCCCCCC(=O)OCCCCC	0	[]
CCCCN(CCCC)C(=O)N(CCCC)CCCC	CCCCN(CCCC)C(=O)N(CCCC)CCCC	0	[]
CCCCOC(=O)CCCCCCCCC(=O)OCCCC	CCCCOC(=O)CCCCCCCCC(=O)OCCCC	0	[]
CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC	CCCCOC(=O)CC(OC(=O)C)(CC(=O)OCCCC)C(=O)OCCCC	0	[]
CCCCCCCCC=CCCCCCCCC(=O)OCCCCC	CCCCCCCCC=CCCCCCCCC(=O)OCCCCC	0	[]
O=C(CCCCCCCCC(=O)OCC1=CC=CC=C1)OCC2=CC=CC=C2	O=C(CCCCCCCCC(=O)OCc1ccccc1)OCc1ccccc1	12	[14, 15, 16, 17, 18, 19, 22, 23, 24, 25, 26, 27]
ON(N=O)C1=CC=CC=C1	ON(N=O)c1ccccc1	6	[4, 5, 6, 7, 8, 9]
ON(N=O)C1=CC=CC=C1	ON(N=O)c1ccccc1	6	[4, 5, 6, 7, 8, 9]
S1C2=C(C=CC=C2)N3C1=[S+][Cu]34[S+]=C5SC6=C(C=CC=C6)N45	c1ccc2c(c1)SC1=[S+][Cu]3([S+]=C4Sc5ccccc5N34)N21	12	[1, 2, 3, 4, 5, 6, 14, 15, 16, 17, 18, 19]
S=C1NC2=CC=CC=C2S1	S=c1[nH]c2ccccc2s1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
BrC1=CC2=CC=CC=C2S1(=O)=O	BrC1=Cc2ccccc2S1(=O)=O	6	[3, 4, 5, 6, 7, 8]
Br[CH]1[CH](Br)S(=O)(=O)C2=C1C=CC=C2	BrC1c2c(S(=O)(=O)C1Br)cccc2	6	[9, 10, 11, 12, 13, 14]
CC(C)(C)S	CC(C)(C)S	0	[]
OC1=C2N=CC=CC2=C(Cl)C=C1Cl	Oc1c(Cl)cc(Cl)c2cccnc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 10, 11]
C1=CC=C(N=C1)C2=CC=CC(=N2)C3=CC=CC=N3	c1ccc(c2nc(c3ccccn3)ccc2)nc1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
OC(=O)C1=CC=CC=C1.OC2=C3N=CC=CC3=CC=C2	OC(=O)c1ccccc1.Oc1cccc2cccnc12	16	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
OC(=O)C1=C(O)C=CC=C1.OC2=C3N=CC=CC3=CC=C2	OC(=O)c1ccccc1O.Oc1c2ncccc2ccc1	16	[3, 4, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
CC[Hg]1OC(=O)C2=C(S1)C=CC=C2	CC[Hg]1OC(=O)c2ccccc2S1	6	[6, 7, 9, 10, 11, 12]
CC[Hg]1OC(=O)C2=C(S1)C=CC=C2	CC[Hg]1OC(=O)c2ccccc2S1	6	[6, 7, 9, 10, 11, 12]
NC1=C(Cl)C(=O)C2=C(C=CC=C2)C1=O	NC1=C(Cl)C(=O)c2ccccc2C1=O	6	[6, 7, 8, 9, 10, 11]
CC(=O)CC(=O)NC1=C(Cl)C=CC(=C1)Cl	CC(=O)CC(=O)Nc1cc(Cl)ccc1Cl	6	[7, 8, 10, 11, 12, 13]
COC1=CC=C(C=C1)N2C(=O)CSC2=S	COc1ccc(N2C(=O)CSC2=S)cc1	6	[2, 3, 4, 5, 6, 7]
CC(=O)CC(=O)NC1=C(Cl)C=CC=C1	CC(=O)CC(=O)Nc1ccccc1Cl	6	[7, 8, 10, 11, 12, 13]
OC1=CC(=C(C=C1)N=NC2=CC=C(C=C2)[N+]([O-])=O)O	[O-][N+](=O)c1ccc(N=Nc2ccc(O)cc2O)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
CCCCCCC(C)=CC(=O)OCC	CCCCCCC(=CC(=O)OCC)C	0	[]
CCCCCCCC(=O)N(CC)CC	CCCCCCCC(=O)N(CC)CC	0	[]
ClC1=C(C=CC=C1)C=CC2=NC=CC=C2	Clc1ccccc1C=Cc1ncccc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
CC(=CC1=CC=CC=C1)C2=CC=CC=N2	CC(=Cc1ccccc1)c1ncccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CC(=CC1=CC=CC=C1)C2=CC=NC=C2	CC(=Cc1ccccc1)c1ccncc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CCCCCCCCCCCC(=O)OCCCC	CCCCCCCCCCCC(=O)OCCCC	0	[]
CCCCCCCCCCCCCCCCCO	CCCCCCCCCCCCCCCCCO	0	[]
CCCCOC(=O)CC(=CC(=O)OCCCC)C(=O)OCCCC	CCCCOC(=O)CC(=CC(=O)OCCCC)C(=O)OCCCC	0	[]
CC[CH](C)N(N=O)[CH](C)CC	CCC(C)N(N=O)C(C)CC	0	[]
CCOC1=C(Cl)C(=O)C2=C(C=C(C=C2)[N+]([O-])=O)C1=O	CCOC1=C(Cl)C(=O)c2ccc([N+](=O)[O-])cc2C1=O	6	[8, 9, 10, 11, 12, 13]
CCCCCC[CH](C)OC(=O)C1=C(C=CC=C1)C(=O)O[CH](C)CCCCCC	CCCCCCC(C)OC(=O)c1ccccc1C(=O)OC(C)CCCCCC	6	[12, 13, 14, 15, 16, 17]
CN1C(=O)C(=C2SSC=C12)NC(C)=O	Cn1c(=O)c(NC(=O)C)c2sscc12	8	[1, 2, 4, 5, 6, 7, 8, 9]
CC(=O)C1=CC(=C(O)C=C1O)[N+]([O-])=O	CC(=O)c1cc([N+](=O)[O-])c(O)cc1O	6	[3, 4, 5, 6, 8, 9]
#[O-][N+]1=CC2=CC=C[O+]2[Cu]13[O+]4C=CC=C4C=[N+]3[O-]	[O-][N+]1=CC2=CC=C[O+]2[Cu]21[N+]([O-])=CC1=CC=C[O+]21	0	[]
O1N(N=[O+][Hg]12ON(N=[O+]2)C3=CC=CC=C3)C4=CC=CC=C4	c1ccc(N2N=[O+][Hg]3([O+]=NN(c4ccccc4)O3)O2)cc1	12	[9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
N1N=NC2=CC=CC=C12	[nH]1nnc2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
CCC(C)=CC(O)=O	CCC(=CC(=O)O)C	0	[]
CCC(C)=CC(O)=O	CCC(=CC(=O)O)C	0	[]
ClC1=CC=C2SC(=S)NC2=C1	Clc1ccc2sc(=S)[nH]c2c1	9	[1, 2, 3, 4, 5, 6, 8, 9, 10]
ON=CC1=CC(=C(Cl)C=C1)Cl	ON=Cc1ccc(Cl)c(Cl)c1	6	[3, 4, 5, 6, 8, 9]
ON=CC1=C(O)C(=CC(=C1)Cl)Cl	ON=Cc1cc(Cl)cc(Cl)c1O	6	[3, 4, 6, 7, 8, 9]
O=C1O[Cu]2(NC3=C1C=CC=C3)NC4=C(C=CC=C4)C(=O)O2	O=C1O[Cu]2(OC(=O)c3ccccc3N2)Nc2ccccc12	12	[5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17]
ON=CC1=C(O)C=CC=C1	ON=Cc1ccccc1O	6	[3, 4, 6, 7, 8, 9]
O[CH](C1=CC(=C(Cl)C=C1)Cl)C(Cl)(Cl)Cl	OC(c1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl	6	[3, 4, 5, 6, 8, 9]
O[CH](C[N+]([O-])=O)C1=C(Cl)C=CC=C1	[O-][N+](=O)CC(O)c1ccccc1Cl	6	[7, 8, 10, 11, 12, 13]
CC(=CC1=CC(=C(Cl)C=C1)Cl)[N+]([O-])=O	CC(=Cc1ccc(Cl)c(Cl)c1)[N+](=O)[O-]	6	[3, 4, 5, 6, 8, 9]
OC(=O)C1=CC=CN=C1.OC2=C3N=CC=CC3=CC=C2	OC(=O)c1cccnc1.Oc1c2ncccc2ccc1	16	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
[O-][N+](=O)C[CH](OC(=O)C1=CC(=C(Cl)C=C1)Cl)C(Cl)(Cl)Cl	[O-][N+](=O)CC(OC(=O)c1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl	6	[9, 10, 11, 12, 14, 15]
[O-][N+]1=C(C2=CC=CO2)C(=[N+]([O-])[Cu]13[N+](=C(C4=CC=CO4)C(=[N+]3[O-])C5=CC=CO5)[O-])C6=CC=CO6	[O-][N+]1=C(c2occc2)C(c2occc2)=[N+]([O-])[Cu]21[N+]([O-])=C(c1occc1)C(c1occc1)=[N+]2[O-]	20	[3, 4, 5, 6, 7, 14, 15, 16, 17, 18, 22, 23, 24, 25, 26, 28, 29, 30, 31, 32]
CC[CH]([CH](O)C1=CC=C(Cl)C=C1)[N+]([O-])=O	CCC(C(O)c1ccc(Cl)cc1)[N+](=O)[O-]	6	[7, 8, 9, 10, 12, 13]
CCOC(=O)C=C(C)CC(C)C	CCOC(=O)C=C(C)CC(C)C	0	[]
OC1=C(CC2=C(O)C=C(Cl)C=C2)C=CC(=C1)Cl	Oc1cc(Cl)ccc1Cc1ccc(Cl)cc1O	12	[1, 2, 4, 5, 7, 8, 10, 11, 12, 13, 14, 15]
CC(C)(C)CC(C)(C)C1=C(O)C=C(O)C=C1	CC(C)(C)CC(C)(C)c1ccc(O)cc1O	6	[8, 9, 11, 12, 14, 15]
CC(C)CNC(=O)CCCCC1CCCCC1	CC(C)CNC(=O)CCCCC1CCCCC1	0	[]
O=C(OC1=C2N=CC=CC2=CC=C1)C3=CC=CC=C3	O=C(Oc1cccc2cccnc12)c1ccccc1	16	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CCCCCCCCCCCCCCCCN.ClC1=CC=C2SC(=S)NC2=C1	CCCCCCCCCCCCCCCCN.Clc1cc2[nH]c(=S)sc2cc1	9	[18, 19, 20, 21, 22, 23, 25, 26, 27]
OC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1	Oc1ncnc2n(c3ccccc3)ncc12	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
NC1=C2C=NN(C3=CC=C(Cl)C=C3)C2=NC=N1	Nc1ncnc2n(c3ccc(Cl)cc3)ncc12	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16]
CC1=CC=C(C=C1)N2N=CC3=C(N)N=CN=C23	Cc1ccc(n2ncc3c(N)ncnc23)cc1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16]
CC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NC4=CC=C(Cl)C=C4	Cc1nc(Nc2ccc(Cl)cc2)c2cnn(c3ccccc3)c2n1	21	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 17, 18, 19, 20, 22, 23]
CN(C)C1=C2C=NN(C3=CC=CC=C3)C2=NC(=N1)C	CN(C)c1nc(C)nc2c1cnn2c1ccccc1	15	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
CC1=NC(=C2C=NNC2=N1)NC3=CC=C(Cl)C=C3	Cc1nc2[nH]ncc2c(Nc2ccc(Cl)cc2)n1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 16, 17]
CNC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1	CNc1ncnc2n(c3ccccc3)ncc12	15	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
SC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1	Sc1ncnc2n(c3ccccc3)ncc12	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
ClC1=CC=C(C=C1)N2N=CC3=C(NCC4=CC=CC=C4)N=CN=C23	Clc1ccc(n2ncc3c(NCc4ccccc4)ncnc23)cc1	21	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
CNC1=C2C=NN(C3=CC=C(Cl)C=C3)C2=NC=N1	CNc1ncnc2n(c3ccc(Cl)cc3)ncc12	15	[2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17]
CC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NC4=CC(=CC=C4)Br	Cc1nc(Nc2cc(Br)ccc2)c2cnn(c3ccccc3)c2n1	21	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22]
CN(C)CCCNC1=C2C=NN(C3=CC=C(Cl)C=C3)C2=NC=N1	CN(C)CCCNc1ncnc2c1cnn2c1ccc(Cl)cc1	15	[7, 8, 9, 10, 11, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22]
CC(C)OCCCNC1=C2C=NN(C3=CC=C(Cl)C=C3)C2=NC=N1	CC(C)OCCCNc1ncnc2n(c3ccc(Cl)cc3)ncc12	15	[8, 9, 10, 11, 12, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23]
COCCCNC1=C2C=NN(C3=CC=C(Cl)C=C3)C2=NC=N1	COCCCNc1ncnc2n(c3ccc(Cl)cc3)ncc12	15	[6, 7, 8, 9, 10, 11, 12, 13, 14, 16, 17, 18, 19, 20, 21]
CN1C=NC2=C1N=CN=C2NC3=CC=C(Cl)C=C3	Cn1cnc2c(Nc3ccc(Cl)cc3)ncnc12	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 16, 17]
NC(N)=O.OC(=O)C(O)=O	NC(=O)N.OC(=O)C(=O)O	0	[]
OC1=NC(=NC=C1)O	Oc1ccnc(O)n1	6	[1, 2, 3, 4, 5, 6]
NC1C(=O)NC(=O)NC1=O	NC1C(=O)NC(=O)NC1=O	0	[]
BrCCCC#N	BrCCCC#N	0	[]
N[CH](CC(O)=O)C(O)=O	NC(CC(=O)O)C(=O)O	0	[]
BrC1=CN=CC=C1	Brc1cccnc1	6	[1, 2, 3, 4, 5, 6]
OC1=NC(=C2NC(=O)NC2=N1)O	Oc1nc(O)c2[nH]c(=O)[nH]c2n1	9	[1, 2, 3, 4, 5, 6, 8, 9, 10]
C[N+](C)(C)CC(O)=O	C[N+](C)(C)CC(=O)O	0	[]
OC1=CC(=C(O)C=C1)Br	Oc1ccc(O)c(Br)c1	6	[1, 2, 3, 4, 6, 7]
BrC1=CC=C(C=C1)C#N	Brc1ccc(C#N)cc1	6	[1, 2, 3, 4, 5, 6]
OC(=O)C1=CC(=O)C=C(O1)C(O)=O	OC(=O)c1oc(C(=O)O)cc(=O)c1	6	[3, 4, 5, 7, 8, 9]
OC(=O)C1=CC(=CC=C1)Br	OC(=O)c1cccc(Br)c1	6	[3, 4, 5, 6, 7, 8]
OC(=O)C1=C(O)C=CC(=C1)Br	OC(=O)c1cc(Br)ccc1O	6	[3, 4, 6, 7, 8, 9]
O1C=NC2=C1C=CC=C2	o1cnc2ccccc12	9	[0, 1, 2, 3, 4, 5, 6, 7, 8]
OC(=O)C1=CC(=O)C=C(N1)C(O)=O	OC(=O)c1[nH]c(C(=O)O)cc(=O)c1	6	[3, 4, 5, 7, 8, 9]
NC1=CC=C2NC(=S)NC2=C1	Nc1ccc2[nH]c(=S)[nH]c2c1	9	[1, 2, 3, 4, 5, 6, 8, 9, 10]
OC(=O)C1=CC(=C(C=C1)C(O)=O)Br	OC(=O)c1ccc(C(=O)O)c(Br)c1	6	[3, 4, 5, 6, 7, 8]
BrCC1=C(CBr)C=CC=C1	BrCc1ccccc1CBr	6	[2, 3, 6, 7, 8, 9]
COC1=CC(=CC=C1O)C(O)=O	COc1cc(C(=O)O)ccc1O	6	[2, 3, 4, 5, 6, 7]
CC(=NO)C1=CC=CC=C1	CC(=NO)c1ccccc1	6	[4, 5, 6, 7, 8, 9]
CC(=O)NC1=C(O)C=CC=C1	CC(=O)Nc1ccccc1O	6	[4, 5, 7, 8, 9, 10]
CC(=O)NC1=CC(=CC=C1)O	CC(=O)Nc1cccc(O)c1	6	[4, 5, 6, 7, 8, 9]
CC(=O)NC1=CC=C(O)C=C1	CC(=O)Nc1ccc(O)cc1	6	[4, 5, 6, 7, 9, 10]
CC1=CC=C(CO)C=C1	Cc1ccc(CO)cc1	6	[1, 2, 3, 4, 7, 8]
COC1=CC(=CC=C1O)CO	COc1cc(CO)ccc1O	6	[2, 3, 4, 5, 6, 7]
CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC	CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC	0	[]
BrC1=CC2=C(C=CC=C2)N=C1	Brc1cnc2ccccc2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
BrC1=CC2=C(C=C1)N=CC=C2	Brc1ccc2ncccc2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
BrCN1C(=O)C2=C(C=CC=C2)C1=O	BrCN1C(=O)c2ccccc2C1=O	6	[5, 6, 7, 8, 9, 10]
OC(=O)C1=CC(=CC(=C1)C(O)=O)C(O)=O	OC(=O)c1cc(C(=O)O)cc(C(=O)O)c1	6	[3, 4, 5, 6, 7, 8]
O=C1OC(=O)[CH]2[CH]3C[CH](C=C3)[CH]12	O=C1OC(=O)C2C3CC(C=C3)C12	0	[]
CC(=O)NC1=C(C=CC=C1)C(O)=O	CC(=O)Nc1ccccc1C(=O)O	6	[4, 5, 6, 7, 8, 9]
CC(=O)NC1=CC(=CC=C1)C(O)=O	CC(=O)Nc1cccc(C(=O)O)c1	6	[4, 5, 6, 7, 8, 9]
CC(=O)NC1=CC=C(C=C1)C(O)=O	CC(=O)Nc1ccc(C(=O)O)cc1	6	[4, 5, 6, 7, 8, 9]
NC(=O)CNCC1=CC=C(C=C1)[As]=O	NC(=O)CNCc1ccc([As]=O)cc1	6	[6, 7, 8, 9, 10, 11]
COC1=C(NC(C)=O)C=CC=C1	COc1ccccc1NC(=O)C	6	[2, 3, 8, 9, 10, 11]
COC1=CC=CC(=C1)NC(C)=O	COc1cccc(NC(=O)C)c1	6	[2, 3, 4, 5, 6, 7]
CN(C(C)=O)C1=C(O)C=CC=C1	CN(C(=O)C)c1ccccc1O	6	[5, 6, 8, 9, 10, 11]
CCCCCN1C(=O)CCC1=O	CCCCCN1C(=O)CCC1=O	0	[]
C[CH]1C[CH](O)CC(C)(C)C1	CC1CC(O)CC(C)(C)C1	0	[]
CC(C)COC(=O)OCC(C)C	CC(C)COC(=O)OCC(C)C	0	[]
C[CH](O)CN(C[CH](C)O)C[CH](C)O	CC(O)CN(CC(C)O)CC(C)O	0	[]
BrC1=CC2=C(C=CC=C2)C=C1	Brc1ccc2ccccc2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
NC1=C2C=CC(=CC2=CC=C1)O	Nc1cccc2cc(O)ccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
NC1=CC2=C(C=C(C=C2C=C1)S(O)(=O)=O)S(O)(=O)=O	Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
NC1=CC2=C(C=C(C=C2)S(O)(=O)=O)C=C1S(O)(=O)=O	Nc1cc2ccc(S(=O)(=O)O)cc2cc1S(=O)(=O)O	10	[1, 2, 3, 4, 5, 6, 7, 8, 13, 14]
CC(=O)CC(=O)C1=CC=CC=C1	CC(=O)CC(=O)c1ccccc1	6	[6, 7, 8, 9, 10, 11]
CC(=O)N(CC(O)=O)C1=CC=CC=C1	CC(=O)N(CC(=O)O)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
CC(=O)NC1=CC=C(NCC(O)=O)C=C1	CC(=O)Nc1ccc(NCC(=O)O)cc1	6	[4, 5, 6, 7, 13, 14]
COC1=CC=C(C=CC)C=C1	COc1ccc(C=CC)cc1	6	[2, 3, 4, 5, 9, 10]
COC1=C(O)C=CC(=C1)C=CC(C)=O	COc1cc(C=CC(=O)C)ccc1O	6	[2, 3, 5, 6, 7, 8]
CN(C(C)=O)C1=CC=CC(=C1)C	CN(C(=O)C)c1cccc(C)c1	6	[5, 6, 7, 8, 9, 10]
CC(C)C1=CC(=C(C)C=C1)N	CC(C)c1ccc(C)c(N)c1	6	[3, 4, 5, 6, 8, 9]
CCCCCC(=O)OCCCC	CCCCCC(=O)OCCCC	0	[]
O=C=NC1=C2C=CC=CC2=CC=C1	O=C=Nc1cccc2ccccc12	10	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
C(N1C=CC=C1)C2=CC=CC=C2	C(n1cccc1)c1ccccc1	11	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
CCC(C)(C)C1=CC=CC=C1	CCC(C)(C)c1ccccc1	6	[5, 6, 7, 8, 9, 10]
CCCCCCCCCCC#N	CCCCCCCCCCC#N	0	[]
NC(=O)CCCCCCCCC=C	NC(=O)CCCCCCCCC=C	0	[]
CCCCCCCCCC(C)=O	CCCCCCCCCC(=O)C	0	[]
OCCCCCCCCCCCBr	OCCCCCCCCCCCBr	0	[]
OCCCCCCCCCCCO	OCCCCCCCCCCCO	0	[]
CCCCCCCCCCCS	CCCCCCCCCCCS	0	[]
BrC1=C2CCC3=CC=CC(=C23)C=C1	Brc1ccc2c3c(CCc13)ccc2	10	[1, 2, 5, 6, 7, 8, 9, 10, 11, 12]
C(C1=CC=CC=C1)C2=CC=CC=N2	C(c1ccccc1)c1ncccc1	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
CC[CH](C)C(=O)OC(=O)C1=CC=C(C=C1)[N+]([O-])=O	CCC(C)C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1	6	[10, 11, 12, 13, 14, 15]
CCN(CC)C(=S)SC1=NC2=CC=CC=C2S1	CCN(CC)C(=S)Sc1sc2ccccc2n1	9	[8, 9, 10, 11, 12, 13, 14, 15, 16]
OC[CH]1O[CH](OC2=CC=C(O)C=C2)[CH](O)[CH](O)[CH]1O	OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O	6	[8, 9, 10, 11, 13, 14]
CCN(CC)C1=CC=C(NC(C)=O)C=C1	CCN(CC)c1ccc(NC(=O)C)cc1	6	[5, 6, 7, 8, 13, 14]
OC1C2=C(OC3=C1C=CC=C3)C=CC=C2	OC1c2ccccc2Oc2ccccc12	12	[2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CN(C(C)=O)C1=C2C=CC=CC2=CC=C1	CN(C(=O)C)c1cccc2ccccc12	10	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CC(=O)OC(OC(C)=O)C1=C(OC(C)=O)C=CC=C1	CC(=O)OC(c1ccccc1OC(=O)C)OC(=O)C	6	[9, 10, 15, 16, 17, 18]
O=C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2	O=C(C(=O)c1ccccc1)c1ccccc1	12	[2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15]
ON=C(C1=CC=CC=C1)C(=NO)C2=CC=CC=C2	ON=C(c1ccccc1)C(=NO)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17]
CC(C)CCOC(=O)[CH](O)[CH](O)C(=O)OCCC(C)C	CC(C)CCOC(=O)C(O)C(O)C(=O)OCCC(C)C	0	[]
C(OC1=C2C=CC=CC2=CC=C1)C3=CC=CC=C3	C(Oc1c2c(cccc2)ccc1)c1ccccc1	16	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C	CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
OC(=O)C1=CC(=C(O)C(=C1)O)O.OC2=C3N=CC=CC3=CC=C2	OC(=O)c1cc(O)c(O)c(O)c1.Oc1cccc2cccnc12	16	[3, 4, 5, 6, 8, 9, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
O=C(CCC(=O)OCC1=CC=CC=C1)OCC2=CC=CC=C2	O=C(CCC(=O)OCc1ccccc1)OCc1ccccc1	12	[8, 9, 10, 11, 12, 13, 16, 17, 18, 19, 20, 21]
CC(C)CC(=O)OCC(COC(=O)CC(C)C)OC(=O)CC(C)C	CC(C)CC(=O)OCC(COC(=O)CC(C)C)OC(=O)CC(C)C	0	[]
C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=CC=C3	c1ccc(C(c2ccccc2)c2ccccc2)cc1	18	[0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3	OC(c1ccccc1)(c1ccccc1)c1ccccc1	18	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
N(C1=CC=CC=C1)C(NC2=CC=CC=C2)=NC3=CC=CC=C3	c1ccc(NC(=Nc2ccccc2)Nc2ccccc2)cc1	18	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 16, 17, 18, 19, 20, 21]
O=C(OC1=CC=CC=C1)C2=C(C=CC=C2)C(=O)OC3=CC=CC=C3	O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1	18	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 18, 19, 20, 21, 22, 23]
CC(=O)C1=CC=C(C=C1)C2=C(C=CC=C2)C3=CC=CC=C3	CC(=O)c1ccc(c2ccccc2c2ccccc2)cc1	18	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
CC1=CC=C(OP(OC2=CC=C(C)C=C2)OC3=CC=C(C)C=C3)C=C1	Cc1ccc(OP(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1	18	[1, 2, 3, 4, 8, 9, 10, 11, 13, 14, 16, 17, 18, 19, 21, 22, 23, 24]
CC1=CC=CC(=C1)OP(=O)(OC2=CC(=CC=C2)C)OC3=CC(=CC=C3)C	Cc1cccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)c1	18	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 15, 16, 19, 20, 21, 22, 23, 24]
O=C(OCC1=CC=CC=C1)C2=C(C=CC=C2)C(=O)OCC3=CC=CC=C3	O=C(OCc1ccccc1)c1ccccc1C(=O)OCc1ccccc1	18	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 20, 21, 22, 23, 24, 25]
CCCCCCCCCCCCCCCCCCCCCCCCCCO	CCCCCCCCCCCCCCCCCCCCCCCCCCO	0	[]
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC	CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC	0	[]
C[CH]1CC[C]2(CC[C]3(C)C(=CC[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]2[CH]1C)C(O)=O	CC1C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1	0	[]
CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	CCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC	0	[]
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC	CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC	0	[]
O[CH](C=O)[CH](O)[CH](O)[CH](O)C(O)=O	OC(=O)C(O)C(O)C(C(C=O)O)O	0	[]
CCNC1=C2C=NNC2=NC=N1	CCNc1ncnc2[nH]ncc12	9	[3, 4, 5, 6, 7, 8, 9, 10, 11]
C(NC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1)C4=CC=CO4	C(Nc1c2c(n(c3ccccc3)nc2)ncn1)c1occc1	20	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
CC1=NC2=C(C=NN2)C(=N1)NCC3=CC=CO3	Cc1nc(NCc2occc2)c2cn[nH]c2n1	14	[1, 2, 3, 4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16]
CC1=NC2=C(C=NN2CCO)C(=N1)O	Cc1nc(O)c2cnn(CCO)c2n1	9	[1, 2, 3, 4, 5, 6, 7, 11, 12]
CC1=NC(=C2C(=NNC2=N1)C)O	Cc1nc(O)c2c(C)n[nH]c2n1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CNC1=C2C=NN(C)C2=NC(=N1)Cl	CNc1nc(Cl)nc2n(C)ncc12	9	[2, 3, 4, 5, 6, 8, 9, 10, 11]
CN1N=CC2=C(S)N=CN=C12	Cn1ncc2c(S)ncnc12	9	[1, 2, 3, 4, 5, 7, 8, 9, 10]
CNC1=C2C=NN(C3=CC=C(C=C3)[N+]([O-])=O)C2=NC(=N1)C	CNc1nc(C)nc2n(c3ccc([N+](=O)[O-])cc3)ncc12	15	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 16, 17, 18, 19]
CC1=NC(=C2C=NNC2=N1)N	Cc1nc(N)c2cn[nH]c2n1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CC(C)CC[CH](N)C(O)=O	CC(C)CCC(N)C(=O)O	0	[]
CCCCCCNC(=O)CCl	CCCCCCNC(=O)CCl	0	[]
CC(C)CN(CC(C)C)C(=O)CCl	CC(C)CN(CC(C)C)C(=O)CCl	0	[]
ON=C1CCCCC1=NO	ON=C1CCCCC1=NO	0	[]
CCCNCCC	CCCNCCC	0	[]
CCCC=NNC1=CC=CC=C1	CCCC=NNc1ccccc1	6	[6, 7, 8, 9, 10, 11]
NNC1=CC=C(C=C1)[N+]([O-])=O	NNc1ccc([N+](=O)[O-])cc1	6	[2, 3, 4, 5, 6, 7]
BrCC(=O)NC1=CC=CC=C1	BrCC(=O)Nc1ccccc1	6	[5, 6, 7, 8, 9, 10]
NNC1=CC=C(C=C1)C2=CC=C(NN)C=C2	NNc1ccc(c2ccc(NN)cc2)cc1	12	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 15]
OC(=O)COC1=C2N=CC=CC2=CC=C1	OC(=O)COc1cccc2cccnc12	10	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
ON=C(CC1=CC=CC=C1)CC2=CC=CC=C2	ON=C(Cc1ccccc1)Cc1ccccc1	12	[4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16]
CCCCCCCCNC(=O)C(Cl)Cl	CCCCCCCCNC(=O)C(Cl)Cl	0	[]
CC(C)CCOC(=O)CCl	CC(C)CCOC(=O)CCl	0	[]
CC(C)N(C(C)C)C(=O)C(Cl)Cl	CC(C)N(C(C)C)C(=O)C(Cl)Cl	0	[]
CCC(CC)CNC(=O)CCl	CCC(CC)CNC(=O)CCl	0	[]
[O-][N+](=O)C1=C(NC(=O)CBr)C=CC=C1	[O-][N+](=O)c1ccccc1NC(=O)CBr	6	[3, 4, 10, 11, 12, 13]
CCCCCCNC(=O)C(Cl)Cl	CCCCCCNC(=O)C(Cl)Cl	0	[]
COCCC#N	COCCC#N	0	[]
CCCCCCCCNC(=O)CBr	CCCCCCCCNC(=O)CBr	0	[]
COC(=O)CSC#N	COC(=O)CSC#N	0	[]
CCC(CC)CNC(=O)CBr	CCC(CC)CNC(=O)CBr	0	[]
CCCCCCCCCCOC(=O)CI	CCCCCCCCCCOC(=O)CI	0	[]
CCNC(=O)CBr	CCNC(=O)CBr	0	[]
CCCCCCNC(=O)[CH](C)Br	CCCCCCNC(=O)C(C)Br	0	[]
CCCCCCCCCOCCC#N	CCCCCCCCCOCCC#N	0	[]
CCCCCCOCCC#N	CCCCCCOCCC#N	0	[]
[O-][N+](=O)C1=CC=C(COC(=O)CCCl)O1	[O-][N+](=O)c1ccc(COC(=O)CCCl)o1	5	[3, 4, 5, 6, 14]
CCCNC(=O)CBr	CCCNC(=O)CBr	0	[]
CCCCCCCCCOC(=O)CSC#N	CCCCCCCCCOC(=O)CSC#N	0	[]
CC(C)N(C(C)C)C(=O)[CH](C)Br	CC(C)N(C(C)C)C(=O)C(C)Br	0	[]
OCCN=CC1=C(O)C=CC=C1	OCCN=Cc1ccccc1O	6	[5, 6, 8, 9, 10, 11]
CCCCN(CCCC)C(=O)C(Cl)Cl	CCCCN(C(=O)C(Cl)Cl)CCCC	0	[]
CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3C[CH](NCC4=CC=CC=C4)[C]56C[CH]5CC[C]6(C)[CH]3CC[C]12C	CC(C)CCCC(C)C1C2(C)CCC3C(CC(NCc4ccccc4)C45CC4CCC35C)C2CC1	6	[22, 23, 24, 25, 26, 27]
CCCOC1=C(Cl)C(=O)C2=CC=CC(=C2C1=O)[N+]([O-])=O	CCCOC1=C(Cl)C(=O)c2cccc([N+](=O)[O-])c2C1=O	6	[9, 10, 11, 12, 13, 14]
CCOC(=O)C[C](C)(O)C1=CC=CC=C1	CCOC(=O)CC(C)(O)c1ccccc1	6	[9, 10, 11, 12, 13, 14]
#CCN(CC)C(=S)S[Se](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC	CCN(CC)C(=S)S[Se](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC	0	[]
ClC1=C(C=CC=C1)C=CC2=NC=CC=C2	Clc1ccccc1C=Cc1ncccc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
OC1=CC=C(C=C1C(=O)NC2=CC=CC=C2)[N+]([O-])=O	[O-][N+](=O)c1cc(C(=O)Nc2ccccc2)c(O)cc1	12	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15]
OC1=C(CNC2=CC=CC=C2)C=CC=C1	Oc1ccccc1CNc1ccccc1	12	[1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
OC1=C(SC2=C(O)C=CC(=C2)Cl)C=C(Cl)C=C1	Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O	12	[1, 2, 4, 5, 7, 8, 9, 10, 12, 13, 15, 16]
CCCCCNP(Cl)(Cl)=S	CCCCCNP(=S)(Cl)Cl	0	[]
SC(=S)N1CCOCC1.C2COCCN2	SC(=S)N1CCOCC1.O1CCNCC1	0	[]
CCCCCCCC(=O)N[CH](O)C(Cl)(Cl)[CH](C)Cl	CCCCCCCC(=O)NC(O)C(Cl)(Cl)C(C)Cl	0	[]
CC[As](O)(O)=O	CC[As](=O)(O)O	0	[]
CCN	CCN	0	[]
ClC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl	ClC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl	0	[]
O=C1CSC(=S)N1	O=C1CSC(=S)N1	0	[]
CC1=NNC(=O)C1	CC1=NNC(=O)C1	0	[]
CC1=[N+]([O-])[Cu]2([N+](=C1C)[O-])[N+](=C(C)C(=[N+]2[O-])C)[O-]	CC1=[N+]([O-])[Cu]2([N+]([O-])=C1C)[N+]([O-])=C(C)C(C)=[N+]2[O-]	0	[]
O=C1CCCC1	O=C1CCCC1	0	[]
OC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O	[O-][N+](=O)c1cc(Cl)c(O)c(Cl)c1	6	[1, 2, 4, 5, 6, 7]
O[As](O)(=O)C1=CC(=CC=C1)[N+]([O-])=O	[O-][N+](=O)c1cccc([As](=O)(O)O)c1	6	[4, 5, 6, 7, 8, 9]
N1C2=CC=CC=C2O[Cu]13NC4=CC=CC=C4O3	c1ccc2O[Cu]3(Nc2c1)Nc1ccccc1O3	12	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15]
CC(C)CCC(O)=O	CC(C)CCC(=O)O	0	[]
CC(C)OC[CH]1CO1	CC(C)OCC1CO1	0	[]
CCOCCOC(=O)CO	CCOCCOC(=O)CO	0	[]
COC1=CC=C(Cl)C=C1	COc1ccc(Cl)cc1	6	[2, 3, 4, 5, 7, 8]
COC1=CC(=CC=C1N)[N+]([O-])=O	COc1cc([N+](=O)[O-])ccc1N	6	[2, 3, 4, 5, 6, 7]
CNC1=CC=C(N)C=C1	CNc1ccc(N)cc1	6	[2, 3, 4, 5, 7, 8]
CCOCCOC(=O)[CH](C)O	CCOCCOC(=O)C(C)O	0	[]
OC(=O)COC1=C(Cl)C(=C(Cl)C(=C1Cl)Cl)Cl	OC(=O)COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	6	[5, 6, 8, 9, 11, 12]
[O-][N+](=O)C1=C2C(=O)OC(=O)C2=CC=C1	[O-][N+](=O)c1cccc2C(=O)OC(=O)c12	6	[3, 4, 10, 11, 12, 13]
[O-][N+](=O)C1=CC(=NN1)C2=CN=CC=C2	[O-][N+](=O)c1[nH]nc(c2cccnc2)c1	11	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
COC(=O)C1=C(C=CC=C1)[N+]([O-])=O	COC(=O)c1ccccc1[N+](=O)[O-]	6	[4, 5, 6, 7, 8, 9]
COC(=O)C1=CC=C(C=C1)[N+]([O-])=O	COC(=O)c1ccc([N+](=O)[O-])cc1	6	[4, 5, 6, 7, 8, 9]
COC1=CC(=C(OC)C=C1)N	COc1ccc(OC)c(N)c1	6	[2, 3, 4, 5, 8, 9]
CCCC[CH](CC)C(O)=O	CCCCC(CC)C(=O)O	0	[]
ClC1=CC2=C(OC(=O)C=C2)C=C1	Clc1ccc2oc(=O)ccc2c1	10	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11]
[O-][N+](=O)C1=CC2=C(C=C1)N=CC=C2	[O-][N+](=O)c1ccc2ncccc2c1	10	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
O1C2=CC=CC3=CC=C[N+](=C23)[Hg]14OC5=CC=CC6=CC=C[N+]4=C56	c1cc2O[Hg]3(Oc4cccc5ccc[n+]3c45)[n+]3cccc(c1)c23	20	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
N[CH](CC1=CC(=C(O)C(=C1)I)I)C(O)=O	NC(Cc1cc(I)c(O)c(I)c1)C(=O)O	6	[4, 5, 6, 7, 9, 10]
CCOC1=C(C=CC=C1)N=C=O	CCOc1ccccc1N=C=O	6	[3, 4, 5, 6, 7, 8]
CCOC1=CC(=C(C=C1)C(O)=O)O	CCOc1ccc(C(=O)O)c(O)c1	6	[3, 4, 5, 6, 7, 8]
CCOC(=O)C1=C(N)C=CC=C1	CCOC(=O)c1ccccc1N	6	[5, 6, 8, 9, 10, 11]
OC(=O)CCC1CCCCC1	OC(=O)CCC1CCCCC1	0	[]
CCCCNC(=S)NCCCC	CCCCNC(=S)NCCCC	0	[]
C[N+](C)(C)CC(O)C[N+](C)(C)C	C[N+](C)(C)CC(O)C[N+](C)(C)C	0	[]
OC1=C2C=C(C=CC2=C(C=C1[N+]([O-])=O)[N+]([O-])=O)S(O)(=O)=O	[O-][N+](=O)c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
OC1=CC=C2C=CC=CC2=C1N=O	Oc1ccc2ccccc2c1N=O	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CC1=CC2=C(C=C1)N=CC=C2	Cc1ccc2ncccc2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
NC1=CC2=C(C=CC=C2)C=C1	Nc1ccc2ccccc2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
NC1=C2C=CC=CC2=CC=C1	Nc1cccc2ccccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
NC1=C2C=CC=CC2=C(C=C1)S(O)(=O)=O	Nc1ccc(S(=O)(=O)O)c2ccccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
COC(=O)C=CC1=C(C=CC=C1)[N+]([O-])=O	COC(=O)C=Cc1ccccc1[N+](=O)[O-]	6	[6, 7, 8, 9, 10, 11]
NC1=CC2=CC(=CC(=C2C=C1)S(O)(=O)=O)S(O)(=O)=O	Nc1ccc2c(c1)cc(S(=O)(=O)O)cc2S(=O)(=O)O	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
NNC1=C2C=CC=CC2=CC=C1	NNc1cccc2ccccc12	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
CC(=O)NC1=C(C=C(C)C=C1C)[N+]([O-])=O	CC(=O)Nc1c(C)cc(C)cc1[N+](=O)[O-]	6	[4, 5, 6, 7, 9, 10]
CCOC(=O)C1=CC=C(OC)C=C1	CCOC(=O)c1ccc(OC)cc1	6	[5, 6, 7, 8, 11, 12]
CCOC1=CC=C(OCC(O)=O)C=C1	CCOc1ccc(OCC(=O)O)cc1	6	[3, 4, 5, 6, 12, 13]
CC(C)C1=CC=C(C)C=C1	CC(C)c1ccc(C)cc1	6	[3, 4, 5, 6, 8, 9]
C1C[CH](O[CH]2CCC=C2)C=C1	C1CC(OC2CCC=C2)C=C1	0	[]
S=C(S[CH]1CCC=C1)N2CCOCC2	S=C(SC1CCC=C1)N1CCOCC1	0	[]
CC1(C)[CH]2CC[CH](C2)C1=C	CC1(C)C(=C)C2CCC1C2	0	[]
CC1=C(Cl)C=CC(=C1)O	Cc1cc(O)ccc1Cl	6	[1, 2, 4, 5, 6, 7]
CC1(C)[CH]2CC[C]1(CS(O)(=O)=O)C(=O)C2	CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2	0	[]
CC1(C)[CH]2CC[C]1(CS(O)(=O)=O)C(=O)C2	CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2	0	[]
N#CC1=CC2=C(C=CC=C2)C=C1	N#Cc1ccc2ccccc2c1	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
CC1=CC(=O)C2=C(C=CC=C2)C1=O	CC1=CC(=O)c2ccccc2C1=O	6	[5, 6, 7, 8, 9, 10]
COC1=CC2=C(C=CC=C2)C=C1	COc1ccc2ccccc2c1	10	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11]
OC(=O)CCCCC1CCCCC1	OC(=O)CCCCC1CCCCC1	0	[]
FC1=CC=C(C=C1)C2=CC=C(F)C=C2	Fc1ccc(c2ccc(F)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 13]
CCOC1=C2C=CC=CC2=CC=C1	CCOc1cccc2ccccc12	10	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
CC1=CC(C)(C)NC2=C1C=CC=C2	CC1=CC(C)(C)Nc2ccccc12	6	[7, 8, 9, 10, 11, 12]
CCCCCC1=CC=C(CC)C=N1	CCCCCc1ncc(CC)cc1	6	[5, 6, 7, 8, 11, 12]
OC1CCC(CC1)C2CCCCC2	OC1CCC(C2CCCCC2)CC1	0	[]
CCCCCCCN[CH]1CCC=C1	CCCCCCCNC1CCC=C1	0	[]
CC1=CC=C(C=C1)S(=O)(=O)OC2=C(Cl)C=C(Cl)C=C2	Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 14, 15, 17, 18]
O=C1O[Cu]2(OC(=O)C3=CC=CC(=C3O2)C4=CC=CC=C4)OC5=C1C=CC=C5C6=CC=CC=C6	O=C1O[Cu]2(OC(=O)c3cccc(c4ccccc4)c3O2)Oc2c1cccc2c1ccccc1	24	[7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32]
ClC(Cl)(Cl)C(C1=CC=CC=C1)C2=CC=CC=C2	ClC(Cl)(Cl)C(c1ccccc1)c1ccccc1	12	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
O=C1C2=C(C=CC=C2)C(=O)C3=C4O[Cu]OC4=CC=C13	O=C1c2ccccc2C(=O)c2c3O[Cu]Oc3ccc12	12	[2, 3, 4, 5, 6, 7, 10, 11, 15, 16, 17, 18]
O=C(NC1=CC=CC=C1)C(=O)NC2=CC=CC=C2	O=C(Nc1ccccc1)C(=O)Nc1ccccc1	12	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17]
OC1=CC=C(C=C1)C=CC2=CC=C(O)C=C2	Oc1ccc(C=Cc2ccc(O)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 14, 15]
[O-][N+]1=C(C(O[Cu]12OC(C3=CC=CC=C3)C(=[N+]2[O-])C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6	c1ccc(C2O[Cu]3(OC(c4ccccc4)C(c4ccccc4)=[N+]3[O-])[N+]([O-])=C2c2ccccc2)cc1	24	[8, 9, 10, 11, 12, 13, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34]
CC(=O)OC1=C2C=CC=C(OC(C)=O)C2=CC=C1	CC(=O)Oc1cccc2c(OC(=O)C)cccc12	10	[4, 5, 6, 7, 8, 9, 14, 15, 16, 17]
CC1=CC(=CC=C1O)C2=CC=C(O)C(=C2)C	Oc1ccc(c2ccc(O)c(C)c2)cc1C	12	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 13, 14]
COC(=O)C1=C(C=C(C(=O)OC)C(=C1)C(=O)OC)C(=O)OC	COC(=O)c1cc(C(=O)OC)c(C(=O)OC)cc1C(=O)OC	6	[4, 5, 6, 7, 12, 13]
CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[As](O)(O)=O	CN(C)c1ccc(N=Nc2ccc([As](=O)(O)O)cc2)cc1	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
CCOC(=O)[CH]1[CH](C)N[CH](C)[CH]([CH]1C)C(=O)OCC	CCOC(=O)C1C(C)C(C(=O)OCC)C(C)NC1C	0	[]
COC1=CC=C(C=C1)C(=O)C2=CC=C(OC)C=C2	COc1ccc(C(=O)c2ccc(OC)cc2)cc1	12	[2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 16, 17]
COC1=CC=C(C=C1)C=CC2=CC=C(OC)C=C2	COc1ccc(C=Cc2ccc(OC)cc2)cc1	12	[2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 16, 17]
CCCCCCCCCCCCCCCCBr	CCCCCCCCCCCCCCCCBr	0	[]
CCCCCCCCCCCCCCCCO	CCCCCCCCCCCCCCCCO	0	[]
CCCCCC[CH](C)OC(=O)C=CC1=CC=CC=C1	CCCCCCC(C)OC(=O)C=Cc1ccccc1	6	[14, 15, 16, 17, 18, 19]
CCCCCCCCCCCCCCCC(=O)OC	CCCCCCCCCCCCCCCC(=O)OC	0	[]
CN(C)C1=CC=C(C=C1)N=NC2=C3C=CC=CC3=CC=C2	CN(C)c1ccc(N=Nc2cccc3ccccc23)cc1	16	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
O=C(CCCCC(=O)OC1CCCCC1)OC2CCCCC2	O=C(CCCCC(=O)OC1CCCCC1)OC1CCCCC1	0	[]
CCOCCOC(=O)CCCCCCCCC(=O)OCCOCC	CCOCCOC(=O)CCCCCCCCC(=O)OCCOCC	0	[]
CCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCC	0	[]
OC(=O)C1=C(C=CC=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4I)O)I	OC(=O)c1ccccc1c1c2ccc(O)c(I)c2oc2c(I)c(=O)ccc12	20	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 15, 16, 17, 18, 19, 20, 21, 22, 23]
OC1=CC=C2C=CC=CC2=C1N=NC3=C(O)C=C(C4=C3C=CC=C4)S(O)(=O)=O	Oc1ccc2ccccc2c1N=Nc1c(O)cc(S(=O)(=O)O)c2ccccc12	20	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 13, 14, 16, 17, 18, 19, 20, 21, 22, 23]
CC1=CC=C(C=C1)N(CCCC2=CC=CC=C2)CCCC3=CC=CC=C3	Cc1ccc(N(CCCc2ccccc2)CCCc2ccccc2)cc1	18	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 15, 16, 20, 21, 22, 23, 24, 25]
CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	0	[]
N#C[CH]1CCCCO1	N#CC1OCCCC1	0	[]
CC1=CC=C(C=C1)S(O)(=O)=O	Cc1ccc(S(=O)(=O)O)cc1	6	[1, 2, 3, 4, 5, 6]
O=C([CH]1COCCO1)C2=CC=CC=C2	O=C(C1OCCOC1)c1ccccc1	6	[9, 10, 11, 12, 13, 14]
CC(C)(C)C(=O)C[N+]1=CC=CC=C1	CC(C)(C)C(=O)C[n+]1ccccc1	6	[7, 8, 9, 10, 11, 12]
NC1=CC=C(C=C1)S(=O)(=O)NC[CH]2COCCO2	Nc1ccc(S(=O)(=O)NCC2OCCOC2)cc1	6	[1, 2, 3, 4, 5, 6]
CC12CCC(CC1)C(C)(C)N=C(NN=O)S2	CC12SC(NN=O)=NC(C)(C)C(CC1)CC2	0	[]
C[N+]1=C(C[N+]2=CC=CC=C2)C=CC=C1	C[n+]1c(C[n+]2ccccc2)cccc1	12	[1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
C=CCOC1=C(OCC=C)C=CC=C1	C=CCOc1ccccc1OCC=C	6	[4, 5, 10, 11, 12, 13]
[O-][N+](=O)C1=CC=CC(=C1)C(=O)CSC2=CC=[O+]C=C2	[O-][N+](=O)c1cccc(C(=O)CSc2cc[o+]cc2)c1	12	[3, 4, 5, 6, 7, 8, 13, 14, 15, 16, 17, 18]
OC[CH](C1=CC=CC=C1)[N+]2=CC=CC=C2	OCC(c1ccccc1)[n+]1ccccc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
O[CH](C[N+]1=CC=CC=C1)C2=CC=CC=C2	OC(C[n+]1ccccc1)c1ccccc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
CC1CCC(CC1)C(C)(C)[N+](C)(C)C	CC1CCC(C(C)(C)[N+](C)(C)C)CC1	0	[]
ClC1=C2C=C3C=CC=CC3=CC2=CC=C1	Clc1cccc2cc3ccccc3cc12	14	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
COC1=CC=C(C=C1)C(=O)CSC2=CC=[O+]C=C2	COc1ccc(C(=O)CSc2cc[o+]cc2)cc1	12	[2, 3, 4, 5, 6, 7, 12, 13, 14, 15, 16, 17]
CC1=C2C=CC=CC2=C(C)C3=C1C=CC=C3	Cc1c2ccccc2c(C)c2ccccc12	14	[1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
CC1=CC(=CC(=[O+]1)C)SCC(=O)C2=CC=C(Cl)C=C2	Cc1cc(SCC(=O)c2ccc(Cl)cc2)cc(C)[o+]1	12	[1, 2, 3, 4, 5, 6, 12, 13, 14, 15, 17, 18]
CC1=C[N+](=CC=C1)CC2=NC3=C(C=CC=C3)C=C2	Cc1ccc[n+](Cc2nc3c(cccc3)cc2)c1	16	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
C[CH]1CC[C]2(CCC3=C(C2)C=C(C)C=C3)C1	Cc1ccc2CCC3(CCC(C)C3)Cc2c1	6	[8, 9, 11, 12, 14, 15]
CCCC1=C(OCC=C)C(=CC(=C1)C)CCC	CCCc1cc(C)cc(CCC)c1OCC=C	6	[3, 4, 9, 10, 11, 12]
C1=CC=C(C=C1)C=C[N+]2=CC3=C(C=CC=C3)C=C2	c1ccc(C=C[n+]2ccc3ccccc3c2)cc1	16	[0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
OC(=O)[CH](CSCC1=CC=CC=C1)NC(=O)CC2=CC=CC=C2	OC(=O)C(CSCc1ccccc1)NC(=O)Cc1ccccc1	12	[8, 9, 10, 11, 12, 13, 18, 19, 20, 21, 22, 23]
CCCCCCCCCCCC[CH](C(C)=O)C(=O)OCC	CCCCCCCCCCCCC(C(=O)C)C(=O)OCC	0	[]
C(C1=NC2=CC=CC=C2C=C1)[N+]3=CC4=CC=CC=C4C=C3	C([n+]1ccc2ccccc2c1)c1ccc2ccccc2n1	20	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
CC1=CC2=C(C=C1)N=C(C[N+]3=CC4=CC=CC=C4C=C3)C=C2	Cc1ccc2nc(C[n+]3ccc4ccccc4c3)ccc2c1	20	[1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
CC1=CC2=CC=C(N=C2C=C1)[N+]3=CC4=CC=CC=C4C=C3C	Cc1ccc2nc([n+]3cc4ccccc4cc3C)ccc2c1	20	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
OC(=O)C1=CC=C(N[CH](C(=O)C2=CC=CC=C2)C3=CC=CC=C3)C=C1	OC(=O)c1ccc(NC(C(=O)c2ccccc2)c2ccccc2)cc1	18	[3, 4, 5, 6, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
OC(=O)C1=CC(=CC=C1)N[CH](C(=O)C2=CC=CC=C2)C3=CC=CC=C3	OC(=O)c1cc(NC(C(=O)c2ccccc2)c2ccccc2)ccc1	18	[3, 4, 5, 6, 7, 8, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
CC1=CC(=CC(=[O+]1)C)SCC(=O)C2=CC3=C(C=C2)C4=C(C=CC=C4)C=C3	Cc1[o+]c(C)cc(SCC(=O)c2ccc3c(ccc4ccccc34)c2)c1	20	[1, 2, 3, 4, 5, 6, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
C1[CH]2[CH](CC3=CC=CC=C13)C4C5=C(C=CC=C5)C2C6=C4C=CC=C6	c1ccc2CC3C4c5ccccc5C(c5ccccc45)C3Cc2c1	18	[6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 17, 18, 20, 21, 22, 23, 24, 25]
CCC(=O)OC[CH]1O[CH](OC2=CC=C(C=C2)N=NC3=CC=CC=C3)[CH](OC(=O)CC)[CH](OC(=O)CC)[CH]1OC(=O)CC	CCC(=O)OCC1OC(Oc2ccc(N=Nc3ccccc3)cc2)C(OC(=O)CC)C(OC(=O)CC)C1OC(=O)CC	12	[12, 13, 14, 15, 16, 17, 20, 21, 22, 23, 24, 25]
CN(C)C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=NC=C2	CN(C)c1ccc(C=Cc2c3ccccc3ncc2)cc1	16	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
CN(C)C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=[N+](C)C=C2	CN(C)c1ccc(C=Cc2c3ccccc3[n+](C)cc2)cc1	16	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16, 17, 18, 20, 21]
CN(C)C1=CC=C(C=C1)C=CC2=CC=C3C=CC=CC3=[N+]2C	CN(C)c1ccc(C=Cc2[n+](C)c3c(cccc3)cc2)cc1	16	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
CN(C)C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=[N+](C)C=C2	CN(C)c1ccc(C=Cc2c3ccccc3[n+](C)cc2)cc1	16	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16, 17, 18, 20, 21]
CCN(CC)C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=NC=C2	CCN(CC)c1ccc(C=Cc2c3ccccc3ncc2)cc1	16	[5, 6, 7, 8, 9, 10, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
CCN(CC)C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=NC=C2	CCN(CC)c1ccc(C=Cc2c3ccccc3ncc2)cc1	16	[5, 6, 7, 8, 9, 10, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
CCN(CC)C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=NC=C2	CCN(CC)c1ccc(C=Cc2c3ccccc3ncc2)cc1	16	[5, 6, 7, 8, 9, 10, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
OC1=CC(=C(O)N=N1)Cl	Oc1cc(Cl)c(O)nn1	6	[1, 2, 3, 4, 6, 7]
CC1=C(Br)N=CC=C1	Cc1cccnc1Br	6	[1, 2, 4, 5, 6, 7]
ON(N=O)C1=CC=CC=C1	ON(N=O)c1ccccc1	6	[4, 5, 6, 7, 8, 9]
C1CN2CCCN2C1	C1CN2CCCN2C1	0	[]
OC(=O)C=CC1=CC=CS1	OC(=O)C=Cc1sccc1	5	[5, 6, 7, 8, 9]
NOCC1=CC=CC=C1	NOCc1ccccc1	6	[3, 4, 5, 6, 7, 8]
CCOC(=O)C1=CC(=NC(=C1)Cl)Cl	CCOC(=O)c1cc(Cl)nc(Cl)c1	6	[5, 6, 7, 8, 9, 10]
NC1=CC(=C(Cl)C=C1Cl)OCC(O)=O	Nc1cc(OCC(=O)O)c(Cl)cc1Cl	6	[1, 2, 3, 4, 6, 7]
CCOC1=CC(=CC(=N1)Cl)C(O)=O	CCOc1cc(C(=O)O)cc(Cl)n1	6	[3, 4, 5, 6, 7, 8]
#CCC1=C[N+](=O)[C-](C)C=C1	CCC1=C[N+](=O)[C-](C)C=C1	0	[]
CCC1=C[N+](=O)[C-](C)C=C1	FAIL	6	[]
NOCCOC1=CC=CC=C1	NOCCOc1ccccc1	6	[5, 6, 7, 8, 9, 10]
CC1(C)CC(=CC(=C1)O)O	CC1(C)CC(O)=CC(O)=C1	0	[]
COC1=CC=C(OCC(O)=O)C=C1	COc1ccc(OCC(=O)O)cc1	6	[2, 3, 4, 5, 11, 12]
[O-][N+](=O)C1=CC=C(O1)C(=C(Cl)Cl)C2=CC=C(O2)[N+]([O-])=O	ClC(=C(c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])o1)Cl	10	[3, 4, 5, 6, 7, 12, 13, 14, 15, 16]
CCOC(=O)C(=CC1=CC=C(O1)[N+]([O-])=O)C#N	CCOC(=O)C(=Cc1ccc([N+](=O)[O-])o1)C#N	5	[7, 8, 9, 10, 11]
OC1=C2CC=CCC2=C(O)C=C1	Oc1ccc(O)c2CC=CCc12	6	[1, 2, 7, 8, 10, 11]
CCOC1=CC(=CC(=N1)OCC)C(O)=O	CCOc1cc(C(=O)O)cc(OCC)n1	6	[3, 4, 5, 6, 7, 8]
COC1=C(Cl)C(=O)C2=C(C=CC=C2)C1=O	COC1=C(Cl)C(=O)c2ccccc2C1=O	6	[7, 8, 9, 10, 11, 12]
[O-][N+](=O)C1=CC=C(C=C1)C(=O)N2CCOCC2	[O-][N+](=O)c1ccc(C(=O)N2CCOCC2)cc1	6	[3, 4, 5, 6, 7, 8]
ClC1=C(Cl)C(C(=C(Cl)C1=O)Cl)=C2C(=C(Cl)C(=O)C(=C2Cl)Cl)Cl	ClC1=C(Cl)C(=C2C(Cl)=C(Cl)C(=O)C(Cl)=C2Cl)C(Cl)=C(Cl)C1=O	0	[]
[O-][N+](=O)C1=C2C=CC=NC2=C3N=CC=CC3=C1	[O-][N+](=O)c1cc2cccnc2c2ncccc12	14	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
CC(=O)NC1=C(Cl)C(=O)C2=C(C=CC=C2)C1=O	CC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O	6	[9, 10, 11, 12, 13, 14]
C1=CC2=C(N=C1)C3=C(C=CC=N3)C=C2	c1cnc2c(c1)ccc1cccnc21	14	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
O=C(NC1=CC=CC=C1)C2=CC=NC=C2	O=C(Nc1ccccc1)c1ccncc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CC1=CC2=C(C=C1)C(=O)C(=CC2=O)C	Cc1ccc2C(=O)C(C)=CC(=O)c2c1	6	[1, 2, 3, 4, 5, 6]
CN(C)CCOC(=O)COC1=CC=C(Cl)C=C1	CN(C)CCOC(=O)COc1ccc(Cl)cc1	6	[10, 11, 12, 13, 15, 16]
[O-][N+](=O)C1=CC=C(C=C1)C(Br)(Br)C2=CC=C(C=C2)[N+]([O-])=O	[O-][N+](=O)c1ccc(C(Br)(Br)c2ccc([N+](=O)[O-])cc2)cc1	12	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17]
O=CC1=CC2=C(OC3=CC=CC=C23)C=C1	O=Cc1cc2c(oc3ccccc23)cc1	13	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
[O-][N+](=O)C1=CC=C(C=C1)C(Br)C2=CC=C(C=C2)[N+]([O-])=O	[O-][N+](=O)c1ccc(C(Br)c2ccc([N+](=O)[O-])cc2)cc1	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
CC1=C2C=CC=NC2=C3N=CC=CC3=C1	Cc1cc2cccnc2c2ncccc12	14	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
OC(=O)C1=C(NC2=CC=CC=C2)C=CC=C1	OC(=O)c1c(Nc2ccccc2)cccc1	12	[3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
ClC1=C(CCC2=CC=NC=C2)C=CC=C1	Clc1ccccc1CCc1ccncc1	12	[1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
S=C(NNC1=CC=CC=C1)N=NC2=CC=CC=C2	S=C(NNc1ccccc1)N=Nc1ccccc1	12	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
C(CC1=CC=NC=C1)C2=CC=CC=C2	c1ccc(CCc2ccncc2)cc1	12	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
CCCCCCCCC1CCNCC1	CCCCCCCCC1CCNCC1	0	[]
BrC1=CC=C(NC(=O)C(=CC2=CC=CO2)C#N)C=C1	Brc1ccc(NC(=O)C(=Cc2occc2)C#N)cc1	11	[1, 2, 3, 4, 10, 11, 12, 13, 14, 17, 18]
OC(=O)C(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2	OC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	12	[4, 5, 6, 7, 9, 10, 11, 12, 13, 14, 16, 17]
CC1=NC2=C3N=C(C)C=CC3=CC=C2C=C1	Cc1ccc2ccc3ccc(C)nc3c2n1	14	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14, 15]
CC1=C2C=CC3=C(N=CC=C3C)C2=NC=C1	Cc1ccnc2c1ccc1c(C)ccnc21	14	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 13, 14, 15]
O=C1[CH]2CC=CC[CH]2C(=O)[CH]3CC=CC[CH]13	O=C1C2CC=CCC2C(=O)C2CC=CCC12	0	[]
O=C(NN=C1CCCCC1)C(=O)NN=C2CCCCC2	O=C(NN=C1CCCCC1)C(=O)NN=C1CCCCC1	0	[]
CC(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)[N+]([O-])=O	CC(=O)Cc1ccc(c2ccc([N+](=O)[O-])cc2)cc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
ClC1=C(NC2=CC=CC=C2)C(=O)C3=C(C=CC=C3)C1=O	ClC1=C(Nc2ccccc2)C(=O)c2ccccc2C1=O	12	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
COC1=CC(=C(OC)C=C1)NC(=O)C(=CC2=CC=CO2)C#N	COc1ccc(OC)c(NC(=O)C(=Cc2occc2)C#N)c1	11	[2, 3, 4, 5, 8, 9, 15, 16, 17, 18, 19]
CCCCNC1=C(OCC)C(=O)C2=C(C=CC=C2)C1=O	CCCCNC1=C(OCC)C(=O)c2ccccc2C1=O	6	[12, 13, 14, 15, 16, 17]
CC(=O)NC1=CC=C(C=C1)C(O)C2=CC=C(NC(C)=O)C=C2	CC(=O)Nc1ccc(C(O)c2ccc(NC(=O)C)cc2)cc1	12	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 20, 21]
[O-][N+](=O)C1=CC=C(C=C1)C(C2=CC=C(C=C2)[N+]([O-])=O)[N+]3=CC=CC=C3	[O-][N+](=O)c1ccc(C([n+]2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1	18	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 19, 20, 21, 22, 23, 24]
CCCCCC1=CC=[N+](CC(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=C1	CCCCCc1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cc1	12	[5, 6, 7, 8, 12, 13, 14, 15, 16, 17, 21, 22]
C[CH](CC1=CC(=C(O)C=C1)O)[CH](C)CC2=CC(=C(O)C=C2)O	Oc1ccc(CC(C)C(C)Cc2ccc(O)c(O)c2)cc1O	12	[4, 5, 6, 7, 9, 10, 16, 17, 18, 19, 21, 22]
[O-][N+](=O)C1=CC=C2N=C(SCC(=O)C3=CC4=C(C=CC=C4)C=C3)SC2=C1	[O-][N+](=O)c1ccc2nc(SCC(=O)c3ccc4ccccc4c3)sc2c1	19	[3, 4, 5, 6, 7, 8, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
COC1=CC=C(C=CC(C[CH](NO)C2=CC=C(OC)C=C2)=NO)C=C1	COc1ccc(C=CC(=NO)CC(NO)c2ccc(OC)cc2)cc1	12	[2, 3, 4, 5, 14, 15, 16, 17, 20, 21, 24, 25]
CCCCCCCNC1=C(OCC)C(=O)C2=C(C=CC=C2)C1=O	CCCCCCCNC1=C(OCC)C(=O)c2ccccc2C1=O	6	[15, 16, 17, 18, 19, 20]
CCCCCCC1CCN(CC1)CC(=O)C2=CC=CC=C2	CCCCCCC1CCN(CC(=O)c2ccccc2)CC1	6	[15, 16, 17, 18, 19, 20]
CCCCCC[CH]1CCN(CC1)C[CH](O)C2=CC=C(C=C2)[N+]([O-])=O	CCCCCCC1CCN(CC(O)c2ccc([N+](=O)[O-])cc2)CC1	6	[17, 18, 19, 20, 21, 22]
[O-][N+](=O)C1=CC=CC2=C1C(=O)C3=C(OC4=C3C5=CC=CC=C5C=C4)C2=O	[O-][N+](=O)c1cccc2C(=O)c3oc4ccc5ccccc5c4c3C(=O)c12	19	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
O=C1C2=C(C(=O)C3=C1C=CC=C3)C4=C(O2)C=CC5=CC=CC=C45	O=C1c2oc3ccc4ccccc4c3c2C(=O)c2ccccc12	19	[2, 3, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
OC1=C(N=NC2=C3C=CC=CC3=CC=C2)C4=C(C=C(C=C4)S(O)(=O)=O)C=C1S(O)(=O)=O	Oc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc2c1N=Nc1cccc2ccccc12	20	[1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 25, 26]
OC1=C(N=NC2=C3C=CC=CC3=C(C=C2)S(O)(=O)=O)C4=C(C=C(C=C4)S(O)(=O)=O)C=C1S(O)(=O)=O	Oc1c(N=Nc2ccc(S(=O)(=O)O)c3ccccc23)c2ccc(S(=O)(=O)O)cc2cc1S(=O)(=O)O	20	[1, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 19, 20, 21, 22, 23, 24, 29, 30]
OC1=CC=C2C=C(C=C(C2=C1N=NC3=C4C=CC=CC4=C(C=C3)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O	Oc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1N=Nc1ccc(S(=O)(=O)O)c2ccccc12	20	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
[O-][N+](=O)C1=CC=C2N=C(SCC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)SC2=C1	[O-][N+](=O)c1cc2sc(SCC(=O)c3ccc(c4ccccc4)cc3)nc2cc1	21	[3, 4, 5, 6, 7, 8, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27]
CCCCCCCCC1=CC=[N+](CC(=O)C2=CC=C(Br)C=C2)C=C1	CCCCCCCCc1cc[n+](CC(=O)c2ccc(Br)cc2)cc1	12	[8, 9, 10, 11, 15, 16, 17, 18, 20, 21, 22, 23]
O=C1C(=C(OC2=CC=CC=C2)C(=O)C3=CC=CC=C13)NC4=CC=CC=C4	O=C1C(Nc2ccccc2)=C(Oc2ccccc2)C(=O)c2c1cccc2	18	[5, 6, 7, 8, 9, 10, 13, 14, 15, 16, 17, 18, 20, 21, 22, 23, 24, 25]
O=C1OC(=O)[CH]2[CH]1[CH](N3[CH]4[CH]([CH](N23)C5=CC=CC=C5)C(=O)OC4=O)C6=CC=CC=C6	O=C1OC(=O)C2C1N1N(C3C(=O)OC(=O)C3C1c1ccccc1)C2c1ccccc1	12	[19, 20, 21, 22, 23, 24, 30, 31, 32, 33, 34, 35]
[O-][N+](=O)C1=CC=C(SCC(=O)NC2=CC=C(C=C2)C(=O)CSC3=CC=C(C=C3)[N+]([O-])=O)C=C1	[O-][N+](=O)c1ccc(SCC(=O)Nc2ccc(C(=O)CSc3ccc([N+](=O)[O-])cc3)cc2)cc1	18	[3, 4, 5, 6, 12, 13, 14, 15, 16, 17, 22, 23, 24, 25, 26, 27, 31, 32]
CCCCCCCCCC1=CC=[N+](CC(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=C1	CCCCCCCCCc1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cc1	12	[9, 10, 11, 12, 16, 17, 18, 19, 20, 21, 25, 26]
O=C(OCCN1CCCCC1)[CH](OCCN2CCCCC2)C3=CC=CC=C3	O=C(OCCN1CCCCC1)C(OCCN1CCCCC1)c1ccccc1	6	[22, 23, 24, 25, 26, 27]
C[N+](C)(C)CCOC(OCC[N+](C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	C[N+](C)(C)CCOC(OCC[N+](C)(C)C)(c1ccccc1)c1ccccc1	12	[15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
N(C1=CC=CC=C1)C2=CC=C(C=C2)C3=CC=C(NC4=CC=CC=C4)C=C3	c1ccc(Nc2ccc(c3ccc(Nc4ccccc4)cc3)cc2)cc1	24	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23, 24, 25]
CCCCCCCCCCCCCCNC1=C(Cl)C(=O)C2=C(C=CC=C2)C1=O	CCCCCCCCCCCCCCNC1=C(Cl)C(=O)c2c(C1=O)cccc2	6	[20, 21, 22, 23, 24, 25]
CCCCCCCCCC1CCN(CC1)C(C2=CC=C(NC(C)=O)C=C2)C3=CC=C(NC(C)=O)C=C3	CCCCCCCCCC1CCN(C(c2ccc(NC(=O)C)cc2)c2ccc(NC(=O)C)cc2)CC1	12	[16, 17, 18, 19, 24, 25, 26, 27, 28, 29, 34, 35]
[O-][N+](=O)O[Ce](O[N+]([O-])=O)(O[N+]([O-])=O)(O[N+]([O-])=O)(O[N+]([O-])=O)O[N+]([O-])=O	[O-][N+](=O)O[Ce](O[N+](=O)[O-])(O[N+](=O)[O-])(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]	0	[]
[O-][N+](=O)O[Ce](O[N+]([O-])=O)(O[N+]([O-])=O)(O[N+]([O-])=O)(O[N+]([O-])=O)O[N+]([O-])=O	[O-][N+](=O)O[Ce](O[N+](=O)[O-])(O[N+](=O)[O-])(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]	0	[]
N[Co](N)(N)(N)(N)Cl	N[Co](N)(N)(N)(N)Cl	0	[]
N#C[Co](C#N)(C#N)(C#N)(C#N)C#N	N#C[Co](C#N)(C#N)(C#N)(C#N)C#N	0	[]
N[Co](N)(N)(N)(N)N	N[Co](N)(N)(N)(N)N	0	[]
CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C2=CC=C(C=C2)C(=C3C=CC(C=C3)=[N+](CC)CC4=CC(=CC=C4)S(O)(=O)=O)C5=C(C=CC=C5)S([O-])(=O)=O	CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1	24	[4, 5, 6, 7, 8, 9, 14, 15, 16, 17, 18, 19, 31, 32, 33, 34, 35, 36, 41, 42, 43, 44, 45, 46]
CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C2=CC=C(C=C2)C(=C3C=CC(C=C3)=[N+](CC)CC4=CC(=CC=C4)S(O)(=O)=O)C5=C(Cl)C=CC=C5	CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2Cl)cc1	24	[4, 5, 6, 7, 8, 9, 14, 15, 16, 17, 18, 19, 31, 32, 33, 34, 35, 36, 41, 42, 44, 45, 46, 47]
CO[CH]1C[CH](O[CH](C)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)O[CH]3CC[C]4(C=O)[CH]5CC[C]6(C)[CH](CC[C]6(O)[CH]5CC[C]4(O)C3)C7=CC(=O)OC7	COC1CC(OC2CC3(O)C(C=O)(CC2)C2C(C4(O)C(C)(C(C5=CC(=O)OC5)CC4)CC2)CC3)OC(C)C1OC1OC(CO)C(O)C(O)C1O	0	[]
OC1(CCCCC1)C#CC2(O)CCCCC2	OC1(C#CC2(O)CCCCC2)CCCCC1	0	[]
OC[CH](O)CC1=CC=CC=C1	OCC(O)Cc1ccccc1	6	[6, 7, 8, 9, 10, 11]
COC1=C(OC)C=C(C=CC(O)=O)C=C1	COc1ccc(C=CC(=O)O)cc1OC	6	[2, 3, 6, 7, 13, 14]
C[CH](O)C(C)(C)O	CC(O)C(C)(C)O	0	[]
O[CH](C#C)C1=CC=CC=C1	OC(C#C)c1ccccc1	6	[5, 6, 7, 8, 9, 10]
C1O[CH]1CC2=CC=CC=C2	C1OC1Cc1ccccc1	6	[5, 6, 7, 8, 9, 10]
CCCC[C](O)(CC)C#C	CCCCC(O)(CC)C#C	0	[]
C[C](O)(C#C)C1=CC=CC=C1	CC(O)(C#C)c1ccccc1	6	[5, 6, 7, 8, 9, 10]
CCCOC(=O)C1=C(O)C=CC(=C1)O	CCCOC(=O)c1cc(O)ccc1O	6	[6, 7, 9, 10, 11, 12]
COC(=O)C=CC1=CC(=C(OC)C=C1)OC	COC(=O)C=Cc1ccc(OC)c(OC)c1	6	[6, 7, 8, 9, 12, 13]
COC1=CC(=C(O)C(=C1)C(O)=O)C(C)(C)C	COc1cc(C(=O)O)c(O)c(C(C)(C)C)c1	6	[2, 3, 4, 5, 7, 8]
OCC1=CC(=O)C(=C(O1)C(=O)C2=CC=CC=C2)O	OCc1oc(C(=O)c2ccccc2)c(O)c(=O)c1	12	[2, 3, 4, 6, 7, 8, 11, 12, 13, 14, 15, 16]
O[CH](CCl)CC1=CC=CC=C1	OC(CCl)Cc1ccccc1	6	[6, 7, 8, 9, 10, 11]
COC(=O)[CH](Br)[CH](Br)C1=CC=C(O)C(=C1)OC	COC(=O)C(Br)C(Br)c1ccc(O)c(OC)c1	6	[10, 11, 12, 13, 15, 16]
COC(=O)C(Br)=CC1=CC(=C(OC)C=C1)OC	COC(=O)C(=Cc1ccc(OC)c(OC)c1)Br	6	[7, 8, 9, 10, 13, 14]
COC(=O)[CH](Br)[CH](Br)C1=CC=C(OC)C(=C1)OC	COC(=O)C(Br)C(Br)c1ccc(OC)c(OC)c1	6	[10, 11, 12, 13, 16, 17]
COC(=O)[CH](Br)[CH](O)C1=CC=C(OC)C(=C1)OC	COC(=O)C(Br)C(O)c1ccc(OC)c(OC)c1	6	[10, 11, 12, 13, 16, 17]
CO[CH]([CH](Br)C(=O)OC)C1=CC=C(OC)C(=C1)OC	COC(=O)C(Br)C(OC)c1ccc(OC)c(OC)c1	6	[11, 12, 13, 14, 17, 18]
COC(=O)[CH](Br)[CH](OC(C)=O)C1=CC=C(OC)C(=C1)OC	COC(=O)C(Br)C(OC(=O)C)c1ccc(OC)c(OC)c1	6	[13, 14, 15, 16, 19, 20]
CC(=O)OCCOC(=O)NC1=CC=CC=C1	CC(=O)OCCOC(=O)Nc1ccccc1	6	[10, 11, 12, 13, 14, 15]
CC1=C(O)N=CC=C1	Cc1cccnc1O	6	[1, 2, 4, 5, 6, 7]
OC(=O)C1=CN=C2C=CC=CC2=C1O	OC(=O)c1cnc2ccccc2c1O	10	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
CCOC(=O)C1=CN=C2C=CC=CC2=C1O	CCOC(=O)c1cnc2ccccc2c1O	10	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CCOC(=O)C=CC1=CC=CC(=C1)[N+]([O-])=O	CCOC(=O)C=Cc1cccc([N+](=O)[O-])c1	6	[7, 8, 9, 10, 11, 12]
CC[N+]1(C)CCC[CH](C1)OC(=O)C(O)(C2=CC=CC=C2)C3=CC=CC=C3	CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1	12	[15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
OC[CH](O)[CH](O)[CH](O)C(=O)CN1CCOCC1	OCC(O)C(O)C(C(=O)CN1CCOCC1)O	0	[]
CCN1CCC[CH](C1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3	CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1	12	[13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24]
C[CH](N)C(C)(C)O	CC(N)C(C)(C)O	0	[]
CCN1CCC[CH](O)C1	CCN1CCCC(O)C1	0	[]
CC(=O)C(C)=NOC(=O)NC1=CC=CC=C1	CC(=O)C(=NOC(=O)Nc1ccccc1)C	6	[10, 11, 12, 13, 14, 15]
CCC(CC)=NOC(=O)NC1=CC=CC=C1	CCC(=NOC(=O)Nc1ccccc1)CC	6	[10, 11, 12, 13, 14, 15]
C[CH](CC1=CC=CC=C1)NCC(=O)C2=CC(=C(O)C=C2)O	CC(Cc1ccccc1)NCC(=O)c1cc(O)c(O)cc1	12	[4, 5, 6, 7, 8, 9, 14, 15, 16, 17, 19, 20]
OC1=C(O)C=C(C=C1)C(=O)CNCCCC2=CC=CC=C2	Oc1ccc(C(=O)CNCCCc2ccccc2)cc1O	12	[1, 2, 4, 5, 6, 7, 15, 16, 17, 18, 19, 20]
COC1=CC=C(C[CH](C)NC[CH](O)C2=CC(=C(O)C=C2)O)C=C1	COc1ccc(CC(C)NCC(O)c2cc(O)c(O)cc2)cc1	12	[2, 3, 4, 5, 15, 16, 17, 18, 20, 21, 23, 24]
CN1CCC[CH](C1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3	CN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1	12	[12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
C[N+]1(C)CCC[CH](C1)OC(=O)C(O)(C2=CC=CC=C2)C3=CC=CC=C3	C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1	12	[14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
CCN1CCC[CH](C1)OC(=O)[CH](C2CCCCC2)C3=CC=CC=C3	CCN1CCCC(OC(=O)C(C2CCCCC2)c2ccccc2)C1	6	[20, 21, 22, 23, 24, 25]
C[N+]1(C)CCC[CH](C1)OCCCCCCCCCCCCCCO[CH]2CCC[N+](C)(C)C2	C(CCCCCCCOC1CCC[N+](C)(C)C1)CCCCCCOC1CCC[N+](C)(C)C1	0	[]
CC[N+]1(CCCCC[N+]2(CC)CCC[CH](C2)OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)CCC[CH](C1)OC(=O)C(C5=CC=CC=C5)C6=CC=CC=C6	CC[N+]1(CCCCC[N+]2(CC)CCCC(OC(=O)C(c3ccccc3)c3ccccc3)C2)CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1	24	[21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]
CCN(CC)CCCCCCNC1=C2N=C(C)C=CC2=CC(=C1)C.OC(=O)C(O)=O	CCN(CC)CCCCCCNc1c2nc(C)ccc2cc(C)c1.OC(=O)C(=O)O	10	[12, 13, 14, 15, 17, 18, 19, 20, 21, 22]
CCN1CCC[CH](C1)N2C3=C(SC4=C2C=CC=C4)C=CC=C3	CCN1CCCC(N2c3ccccc3Sc3ccccc23)C1	12	[10, 11, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
CN1CCC[CH](C1)N[CH](C2=CC=CC=C2)C3=CC=C(Cl)C=C3	CN1CCCC(NC(c2ccccc2)c2ccc(Cl)cc2)C1	12	[11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 22, 23]
CN1CCC[CH](C1)NC(C2=CC=CC=C2)C3=CC=CC=C3	CN1CCCC(NC(c2ccccc2)c2ccccc2)C1	12	[10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
CCCNC[CH](O)CNC1=CC=C(Cl)C=C1	CCCNCC(O)CNc1ccc(Cl)cc1	6	[10, 11, 12, 13, 15, 16]
CC1=CC=C(C=C1)S(=O)(=O)NC2=C3N=CN=C(O)C3=CC=C2	Cc1ccc(S(=O)(=O)Nc2cccc3c(O)ncnc23)cc1	16	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 15, 16, 18, 19, 20, 21]
CC(=O)NS(=O)(=O)C1=CC=C(NC(=O)C2=C(C=CC=C2)C(O)=O)C=C1	CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1	12	[7, 8, 9, 10, 14, 15, 16, 17, 18, 19, 23, 24]
ClC1=CC2=C(N3CCOCC3)C4=C(CCCC4)N=C2C=C1	Clc1ccc2nc3CCCCc3c(N3CCOCC3)c2c1	10	[1, 2, 3, 4, 11, 12, 17, 18, 19, 20]
ClC1=CC=C(NC(=N)NC(=N)NC2=CC=CC(=C2)S(=O)(=O)NC3=NC=C(Cl)C=N3)C=C1	Clc1ccc(NC(=N)NC(=N)Nc2cccc(S(=O)(=O)Nc3ncc(Cl)cn3)c2)cc1	18	[1, 2, 3, 4, 12, 13, 14, 15, 16, 17, 22, 23, 24, 25, 27, 28, 29, 30]
ClC1=CC=C(NC(=N)NC(=N)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=C(Cl)C=N3)C=C1	N=C(NC(=N)Nc1ccc(S(=O)(=O)Nc2ncc(Cl)cn2)cc1)Nc1ccc(Cl)cc1	18	[1, 2, 3, 4, 12, 13, 14, 15, 16, 17, 22, 23, 24, 25, 27, 28, 29, 30]
BrC1=CC=C(NC(=N)NC(=N)NC2=CC=C(C=C2)S(=O)(=O)NC3=CN=CC=N3)C=C1	Brc1ccc(NC(=N)NC(=N)Nc2ccc(S(=O)(=O)Nc3nccnc3)cc2)cc1	18	[1, 2, 3, 4, 12, 13, 14, 15, 16, 17, 22, 23, 24, 25, 26, 27, 28, 29]
BrC1=CC=C(NC(=N)NC(=N)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC=N3)C=C1	Brc1ccc(NC(=N)NC(=N)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1	18	[1, 2, 3, 4, 12, 13, 14, 15, 16, 17, 22, 23, 24, 25, 26, 27, 28, 29]
ClC1=CC=C(NC(=N)NC(=N)NC2=CC=C(C=C2)S(=O)(=O)NC3=CN=CC=N3)C=C1	Clc1ccc(NC(=N)NC(=N)Nc2ccc(S(=O)(=O)Nc3nccnc3)cc2)cc1	18	[1, 2, 3, 4, 12, 13, 14, 15, 16, 17, 22, 23, 24, 25, 26, 27, 28, 29]
CCN(CCO)CCC[CH](C)NC1=C2C=CC(=CC2=NC=C1)Cl.OS(O)(=O)=O	CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.OS(=O)(=O)O	10	[13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
ClC1=CC2=C3C=C(C=CC3=CC=C2C=C1)C(=O)C[N+]4=CC=CC=C4	Clc1ccc2ccc3ccc(C(=O)C[n+]4ccccc4)cc3c2c1	20	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 18, 19, 20, 21, 22, 23]
O[CH]([CH]1CCCCN1)C2=C3C=CC=C(Cl)C3=NC(=C2)C4=CC=C(Cl)C=C4	OC(C1NCCCC1)c1cc(c2ccc(Cl)cc2)nc2c(Cl)cccc12	16	[10, 11, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24, 26, 27]
CCN(CC)C[CH](O)C1=C2C=CC(=CC2=NC(=C1)C3=CC=C(Cl)C=C3)Cl	CCN(CC)CC(O)c1cc(c2ccc(Cl)cc2)nc2cc(Cl)ccc12	16	[9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 24, 25]
CCN(CC)C[CH](O)C1=C2C=CC=C(Cl)C2=NC(=C1)C3=CC=C(Cl)C=C3	CCN(CC)CC(O)c1cc(c2ccc(Cl)cc2)nc2c(Cl)cccc12	16	[9, 10, 11, 12, 13, 14, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26]
CCN(CC)C[CH](O)C1=C2C=CC(=CC2=NC(=C1)C3=CC=CC=C3)Cl	CCN(CC)CC(O)c1cc(c2ccccc2)nc2cc(Cl)ccc12	16	[9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24]
CCN(CC)C[CH](O)C1=C2C=C(OC)C=CC2=NC(=C1)C3=CC=C(Cl)C=C3	CCN(CC)CC(O)c1cc(c2ccc(Cl)cc2)nc2ccc(OC)cc12	16	[9, 10, 11, 12, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 26, 27]
O[CH](CNCC1=CC=CC=C1)C2=C3C=CC=CC3=NC(=C2)C4=CC=C(Cl)C=C4	OC(CNCc1ccccc1)c1cc(c2ccc(Cl)cc2)nc2ccccc12	22	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 27, 28]
O[CH](CNCCC1=CC=CC=C1)C2=C3C=CC=CC3=NC(=C2)C4=CC=C(Cl)C=C4	OC(CNCCc1ccccc1)c1cc(c2ccc(Cl)cc2)nc2ccccc12	22	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 28, 29]
CCCCN(CCCC)C[CH](O)C1=C2C=CC(=CC2=NC(=C1)C3=CC=C(F)C=C3)Cl	CCCCN(CCCC)CC(O)c1cc(c2ccc(F)cc2)nc2cc(Cl)ccc12	16	[13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 28, 29]
ClC1=CC=C(NC(=O)OCC#C)C=C1	Clc1ccc(NC(=O)OCC#C)cc1	6	[1, 2, 3, 4, 12, 13]
CC(C)=NOC(=O)NC1=C(Cl)C=CC(=C1)Cl	CC(=NOC(=O)Nc1cc(Cl)ccc1Cl)C	6	[8, 9, 11, 12, 13, 14]
CC(C)OC[CH](CCl)OC(=O)NC1=CC=CC=C1	CC(C)OCC(CCl)OC(=O)Nc1ccccc1	6	[13, 14, 15, 16, 17, 18]
CN1CCCC(C1)OC(C2=CC=CC=C2)C3=CC=C(Cl)C=C3.OC(=O)C=CC(O)=O	CN1CCCC(OC(c2ccccc2)c2ccc(Cl)cc2)C1.OC(=O)C=CC(=O)O	12	[9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 21]
ClC1=CC(=CC(=C1)Cl)Cl	Clc1cc(Cl)cc(Cl)c1	6	[1, 2, 3, 4, 5, 6]
CC(C)OCCOCCO	CC(C)OCCOCCO	0	[]
CC(=O)CC(=O)OCC1=CC=CC=C1	CC(=O)CC(=O)OCc1ccccc1	6	[8, 9, 10, 11, 12, 13]
CC[CH](C)[CH]1CC[CH](O)C[CH]1C	CCC(C)C1CCC(O)CC1C	0	[]
C[CH](O)C(=O)OCCOCCOC(=O)[CH](C)O	CC(O)C(=O)OCCOCCOC(=O)C(C)O	0	[]
CC[CH](C)[CH]1CCCC[CH]1O	CCC(C)C1C(O)CCCC1	0	[]
CCOC(=O)[CH](C)OC(=O)CCC(=O)O[CH](C)C(=O)OCC	CCOC(=O)C(C)OC(=O)CCC(=O)OC(C)C(=O)OCC	0	[]
O=C(CCC1=CC=CC=C1)CCC2=CC=CC=C2	O=C(CCc1ccccc1)CCc1ccccc1	12	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
CCOC(=O)[CH](C)OC(=O)C1=C(C=CC=C1)C(=O)O[CH](C)C(=O)OCC	CCOC(=O)C(C)OC(=O)c1ccccc1C(=O)OC(C)C(=O)OCC	6	[11, 12, 13, 14, 15, 16]
CC(C)COC(=O)COC(=O)OCCOCCOC(=O)OCC(=O)OCC(C)C	CC(C)COC(=O)COC(=O)OCCOCCOC(=O)OCC(=O)OCC(C)C	0	[]
C[CH](OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OC1CCCCC1)C(=O)OC2CCCCC2	CC(OC(=O)OCCOCCOC(=O)OC(C)C(=O)OC1CCCCC1)C(=O)OC1CCCCC1	0	[]
CCC(CC)COC(=O)[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OCC(CC)CC	CCC(CC)COC(=O)C(C)OC(=O)OCCOCCOC(=O)OC(C)C(=O)OCC(CC)CC	0	[]
CCCCOCCOCCOC(=O)[CH](C)OC(=O)CCCCC(=O)O[CH](C)C(=O)OCCOCCOCCCC	CCCCOCCOCCOC(=O)C(C)OC(=O)CCCCC(=O)OC(C)C(=O)OCCOCCOCCCC	0	[]
BrC1=CC=C(C=C1)C=CC2=NC3=C(C=CC=C3)C=C2	Brc1ccc(C=Cc2nc3c(cccc3)cc2)cc1	16	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
NC1=NC(=NC(=N1)CC2=CC=CC=C2)N	Nc1nc(N)nc(Cc2ccccc2)n1	12	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13]
CC(C)NC(=N)C(=N)NC(C)C	CC(C)NC(=N)C(=N)NC(C)C	0	[]
CCCCCNC(=N)C(=N)NCCCCC	CCCCCNC(=N)C(=N)NCCCCC	0	[]
CCN(CC)CCCCNC1=CC=C(Cl)C=C1	CCN(CC)CCCCNc1ccc(Cl)cc1	6	[10, 11, 12, 13, 15, 16]
S=C(SC1=NC2=CC=CC=C2N1)SC3=NC4=CC=CC=C4N3	S=C(Sc1[nH]c2ccccc2n1)Sc1[nH]c2ccccc2n1	18	[3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 17, 18, 19, 20, 21]
CCN(CC)CCCC(C)NC1=C2N=CC=CC2=CC(=C1)F.OC(=O)CC(O)(CC(O)=O)C(O)=O	CCN(CC)CCCC(C)Nc1cc(F)cc2cccnc12.OC(=O)CC(O)(CC(=O)O)C(=O)O	10	[11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
N#CCCNCCNCCC#N	N#CCCNCCNCCC#N	0	[]
CCCCCCCCCCCCSC(NC)=NC	CCCCCCCCCCCCSC(=NC)NC	0	[]
CC1=C(C(=NC(=N1)N)C)C2=CC=CC=C2	Cc1nc(N)nc(C)c1c1ccccc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
CNC1=NC(=NC(=N1)C)NC	CNc1nc(C)nc(NC)n1	6	[2, 3, 4, 5, 6, 7]
C1CCC2(CC1)N=C(C3=CC=CC=C3)C(=N2)C4=CC=CC=C4	C1CCC2(CC1)N=C(c1ccccc1)C(c1ccccc1)=N2	12	[8, 9, 10, 11, 12, 13, 16, 17, 18, 19, 20, 21]
CN(C)C1=NC(=NC(=N1)N)N	Nc1nc(N)nc(N(C)C)n1	6	[3, 4, 5, 6, 7, 8]
CCCCCCCCCCCCSC1=CCCN1	CCCCCCCCCCCCSC1=CCCN1	0	[]
CSC1=NC(=NC(=N1)N)N	CSc1nc(N)nc(N)n1	6	[2, 3, 4, 5, 6, 7]
NC1=NC(=NC(=N1)N(CC=C)CC=C)N	C=CCN(CC=C)c1nc(N)nc(N)n1	6	[1, 2, 3, 4, 5, 6]
NC1=NC(=NC(=N1)N)N2CCCCC2	Nc1nc(N)nc(N2CCCCC2)n1	6	[1, 2, 3, 4, 5, 6]
NNC(S)=S	NNC(=S)S	0	[]
CSC(=S)NN	CSC(=S)NN	0	[]
NC(=N)NC1=CC=C(CC2=CC=C(NC(N)=N)C=C2)C=C1.OS(O)(=O)=O	NC(=N)Nc1ccc(Cc2ccc(NC(=N)N)cc2)cc1.OS(=O)(=O)O	12	[4, 5, 6, 7, 9, 10, 11, 12, 17, 18, 19, 20]
CC(C)C1=NC(=NC(=N1)N)N	Nc1nc(N)nc(C(C)C)n1	6	[3, 4, 5, 6, 7, 8]
NC1=NC(=NC(=N1)N)[CH]2CCCC=C2	Nc1nc(N)nc(C2CCCC=C2)n1	6	[1, 2, 3, 4, 5, 6]
CNC1=NC(=NC(=N1)NC)C2=CC=CC=C2	CNc1nc(NC)nc(c2ccccc2)n1	12	[2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15]
CC(=C)CN(CC(C)=C)C1=NC(=NC(=N1)N)N	CC(=C)CN(CC(=C)C)c1nc(N)nc(N)n1	6	[9, 10, 11, 12, 13, 14]
NC1=NC(=NC(=N1)C2=C(C=CC=C2)C3=NC(=NC(=N3)N)N)N	Nc1nc(N)nc(c2ccccc2c2nc(N)nc(N)n2)n1	18	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CCCCCCCCCCCCCCCCCCSC(N)=N	CCCCCCCCCCCCCCCCCCSC(=N)N	0	[]
CC1=CC2=CC=CC=C2N1C=CC3=[N+](C)C4=C(C=CC=C4)C3(C)C	Cc1n(C=CC2=[N+](C)c3c(C2(C)C)cccc3)c2ccccc2c1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 15, 16, 17, 18, 19, 20]
CN(CCCl)C1=CC=C(C=C1)C=CC2=[N+](C)C3=C(C=CC=C3)C2(C)C	CN(CCCl)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)cc1	12	[5, 6, 7, 8, 9, 10, 16, 17, 18, 19, 20, 21]
CCN(CCCl)C1=CC(=C(C=C1)C=CC2=[N+](C)C3=C(C=CC=C3)C2(C)C)C	CCN(CCCl)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)c(C)c1	12	[6, 7, 8, 9, 10, 11, 17, 18, 19, 20, 21, 22]
CN1C2=C(C=CC=C2)C(=C1C3=CC=CC=C3)C=CC4=[N+](C)C5=CC=CC=C5C4(C)C	Cn1c2ccccc2c(C=CC2=[N+](C)c3c(C2(C)C)cccc3)c1c1ccccc1	21	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 21, 22, 23, 24, 25, 26]
CC[CH](C)NC1=CC=C(C=C1)C2=CC=C(N[CH](C)CC)C=C2	CCC(C)Nc1ccc(c2ccc(NC(C)CC)cc2)cc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 22, 23]
C1CN2CN1CN3CCN(C2)C3	C1CN2CN1CN1CCN(C2)C1	0	[]
CCN(CC)C1=NC(=C2N=CNC2=N1)N(CC)CC	CCN(CC)c1nc2[nH]cnc2c(N(CC)CC)n1	9	[5, 6, 7, 8, 9, 10, 11, 12, 13]
NC(=N)NC1=NN=NN1	NC(=N)Nc1[nH]nnn1	5	[4, 5, 6, 7, 8]
CC[N+]1=C(C=CC=C1)N(CCCCCCCCCCN(C2=CC=CC=N2)C3=CC=CC=[N+]3CC)C4=CC=CC=N4	CC[n+]1ccccc1N(CCCCCCCCCCN(c1cccc[n+]1CC)c1ccccn1)c1ccccn1	24	[2, 3, 4, 5, 6, 7, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 34, 35, 36, 37, 38, 39]
NC1=NC(=NC(=N1)N)CCC(CCC2=NC(=NC(=N2)N)N)(C#N)C3=CC=CC=C3	Nc1nc(N)nc(CCC(CCc2nc(N)nc(N)n2)(C#N)c2ccccc2)n1	18	[1, 2, 3, 4, 5, 6, 13, 14, 15, 16, 17, 18, 23, 24, 25, 26, 27, 28]
CC(=NNC(N)=O)C1=CC=C(Cl)S1	CC(=NNC(=O)N)c1sc(Cl)cc1	5	[7, 8, 9, 10, 12]
CC1=NN(C(=C1N=O)C)C2=CC=C(Cl)C=C2	Cc1nn(c2ccc(Cl)cc2)c(C)c1N=O	11	[1, 2, 3, 4, 5, 9, 10, 11, 12, 14, 15]
OC(=O)CSC1=NC2=CC=CC=C2S1	OC(=O)CSc1nc2ccccc2s1	9	[5, 6, 7, 8, 9, 10, 11, 12, 13]
C[C]1(NC(=O)NC1=O)C2=CC=C(Cl)C=C2	CC1(c2ccc(Cl)cc2)NC(=O)NC1=O	6	[8, 9, 10, 11, 13, 14]
CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCC	CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCC	0	[]
CCOC(=O)C(=O)NC1=CC=C(Cl)C=C1	CCOC(=O)C(=O)Nc1ccc(Cl)cc1	6	[8, 9, 10, 11, 13, 14]
[O-][N+](=O)C1=CC(=CC=C1Cl)S(=O)(=O)C2=CC=C(Cl)C(=C2)[N+]([O-])=O	[O-][N+](=O)c1cc(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl	12	[3, 4, 5, 6, 7, 8, 13, 14, 15, 16, 18, 19]
N[CH](CC1=CSC=C1)C(O)=O	NC(Cc1cscc1)C(=O)O	5	[4, 5, 6, 7, 8]
ClC1=C(Cl)C=C(C=C1)C(=O)NC2=C(Cl)C=CC=C2	Clc1ccc(C(=O)Nc2ccccc2Cl)cc1Cl	12	[1, 2, 4, 5, 6, 7, 11, 12, 14, 15, 16, 17]
ClC1=CC(=C(C=C1)C(=O)NCC2=CC=CC=C2)Cl	Clc1ccc(C(=O)NCc2ccccc2)c(Cl)c1	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 15, 16]
CC(C)NC(=O)C1=C(Cl)C=CC=C1	CC(C)NC(=O)c1ccccc1Cl	6	[6, 7, 9, 10, 11, 12]
CC(C)CNC(=O)C1=C(Cl)C=CC=C1	CC(C)CNC(=O)c1ccccc1Cl	6	[7, 8, 10, 11, 12, 13]
NC(=N)SCCC(O)=O	NC(=N)SCCC(=O)O	0	[]
NS(=O)(=O)C1=CC=C(NC(=O)C(=O)[CH](O)[CH](O)[CH](O)CO)C=C1	NS(=O)(=O)c1ccc(NC(=O)C(=O)C(O)C(C(O)CO)O)cc1	6	[4, 5, 6, 7, 24, 25]
CC(=O)CC(C)(C)NC(=S)NC1=CC=CC=C1	CC(=O)CC(C)(C)NC(=S)Nc1ccccc1	6	[11, 12, 13, 14, 15, 16]
BrC1=CC=CS1	Brc1sccc1	5	[1, 2, 3, 4, 5]
CC=C1SC(=S)NC1=O	CC=C1SC(=S)NC1=O	0	[]
ClC1=C(Cl)C=C(C=C1)C(=O)C(CCCC#N)(CCCC#N)CCC#N	N#CCCCC(CCCC#N)(CCC#N)C(=O)c1cc(Cl)c(Cl)cc1	6	[1, 2, 4, 5, 6, 7]
ClC1=CC=C(C=C1)C(=O)C(CCCC#N)(CCCC#N)CCC#N	Clc1ccc(C(=O)C(CCCC#N)(CCCC#N)CCC#N)cc1	6	[1, 2, 3, 4, 5, 6]
NC1=CC(=CC2=CC(=CC(=C12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O	Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
COC1=CC=C(NC2=NC3=CC=CC=C3S2)C=C1	COc1ccc(Nc2sc3ccccc3n2)cc1	15	[2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
ClN1C(=O)N(Cl)C2(N(Cl)C(=O)N(Cl)C12C3=CC=CC=C3)C4=CC=CC=C4	ClN1C(=O)N(Cl)C2(c3ccccc3)N(Cl)C(=O)N(Cl)C12c1ccccc1	12	[14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
CCN(CC)N=NC1=CC=C(C=C1)S(N)(=O)=O	CCN(CC)N=Nc1ccc(S(=O)(=O)N)cc1	6	[7, 8, 9, 10, 11, 12]
CCOC(=O)C1=CSC(=N)N1	CCOC(=O)c1[nH]c(=N)sc1	5	[5, 6, 7, 8, 10]
CCOC(=O)C1=C(NC(=N)S1)C(F)(F)F	CCOC(=O)c1sc(=N)[nH]c1C(F)(F)F	5	[5, 6, 7, 8, 10]
OC(=O)C1=CC(=NC(=C1)Cl)Cl	OC(=O)c1cc(Cl)nc(Cl)c1	6	[3, 4, 5, 6, 7, 8]
CC(C)(SCC1=CC=CC=C1)[CH](NC(=O)C2=CC=CC=C2)C(O)=O	CC(C)(SCc1ccccc1)C(NC(=O)c1ccccc1)C(=O)O	12	[5, 6, 7, 8, 9, 10, 16, 17, 18, 19, 20, 21]
[O-][N+](=O)C1=CC=C(Cl)N=C1	[O-][N+](=O)c1ccc(Cl)nc1	6	[3, 4, 5, 6, 8, 9]
NC(=S)NC1=C(O)C=CC=C1	NC(=S)Nc1ccccc1O	6	[4, 5, 7, 8, 9, 10]
CC1=CC(=CC=C1O)SC#N	Cc1cc(SC#N)ccc1O	6	[1, 2, 3, 4, 5, 6]
OC1=C2C=CC(=CC2=NC=C1[N+]([O-])=O)Cl	[O-][N+](=O)c1cnc2cc(Cl)ccc2c1O	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
OC1=C2C=C(Cl)C=CC2=NC=C1	Oc1ccnc2c1cc(Cl)cc2	10	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11]
CC1=CN=C2C=C(Cl)C(=CC2=C1O)C	Cc1cnc2cc(Cl)c(C)cc2c1O	10	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11]
CCOC(=O)C1=CN=C2C(=C(C)C=CC2=C1O)Cl	CCOC(=O)c1cnc2c(Cl)c(C)ccc2c1O	10	[5, 6, 7, 8, 9, 10, 12, 13, 14, 15]
OC1=CC=C(C=C1)C=NNC2=NC3=CC=C(C=C3S2)[N+]([O-])=O	[O-][N+](=O)c1cc2sc(NN=Cc3ccc(O)cc3)nc2cc1	15	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15, 16, 17, 18]
CC(NC1=CC=C(C)C=C1)=NNC2=NC3=CC=CC=C3S2	CC(=NNc1sc2ccccc2n1)Nc1ccc(C)cc1	15	[3, 4, 5, 6, 8, 9, 12, 13, 14, 15, 16, 17, 18, 19, 20]
CCOC(=O)NC1=NC=CS1	CCOC(=O)Nc1sccn1	5	[6, 7, 8, 9, 10]
OS(=O)(=O)OCCNCCOS(O)(=O)=O	OS(=O)(=O)OCCNCCOS(=O)(=O)O	0	[]
NC1=NC(=NC(=N1)SCCOCCSC2=NC(=NC(=N2)N)N)N	Nc1nc(N)nc(SCCOCCSc2nc(N)nc(N)n2)n1	12	[1, 2, 3, 4, 5, 6, 14, 15, 16, 17, 18, 19]
NC1=NC(=NC(=N1)N)SCCO	Nc1nc(N)nc(SCCO)n1	6	[1, 2, 3, 4, 5, 6]
CC(C)(C)CC(C)(C)C1=CC=C(OCCSC(N)=N)C=C1	CC(C)(C)CC(C)(C)c1ccc(OCCSC(=N)N)cc1	6	[8, 9, 10, 11, 19, 20]
[O-][N+]1=CC=CC=C1S	[O-][n+]1c(S)cccc1	6	[1, 2, 3, 4, 5, 6]
CC1=CSC(=O)N1	Cc1[nH]c(=O)sc1	5	[1, 2, 3, 4, 6]
CCS(=O)(=O)C1=CC=C(C=C1)C=NNC2=NC3=CC=CC=C3O2	CCS(=O)(=O)c1ccc(C=NNc2oc3ccccc3n2)cc1	15	[5, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19, 20, 21, 22]
CCCCCCCCCCCC[N+]1=CC2=C(C=CC=C2)C=C1.CC3=CC=C(C=C3)S([O-])(=O)=O	CCCCCCCCCCCC[n+]1ccc2ccccc2c1.Cc1ccc(S(=O)(=O)[O-])cc1	16	[12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 28]
CCCCCCCCCCCC[N+]1=CC=C(C)C=C1.CC2=CC=C(C=C2)S([O-])(=O)=O	CCCCCCCCCCCC[n+]1ccc(C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1	12	[12, 13, 14, 15, 17, 18, 20, 21, 22, 23, 24, 25]
BrC1=CC=C(Br)S1	Brc1sc(Br)cc1	5	[1, 2, 3, 4, 6]
CCCCCCCCCCCCOC(=O)NCCCl	CCCCCCCCCCCCOC(=O)NCCCl	0	[]
CCOC(=O)C1=CNC(=S)N(CCC(C)C)C1=N	CCOC(=O)c1c[nH]c(=S)n(CCC(C)C)c1=N	6	[5, 6, 7, 8, 10, 16]
[O-][N+](=O)C1=CC=C(C=C1)C(=O)NN=CC2=C(Cl)C=CC=C2	[O-][N+](=O)c1ccc(C(=O)NN=Cc2ccccc2Cl)cc1	12	[3, 4, 5, 6, 7, 8, 14, 15, 17, 18, 19, 20]
NNC(=O)C1=C(SSC2=C(C=CC=C2)C(=O)NN)C=CC=C1	NNC(=O)c1ccccc1SSc1c(C(=O)NN)cccc1	12	[4, 5, 8, 9, 10, 11, 12, 13, 18, 19, 20, 21]
ClC1=CC(=C(C=C1)C=NNC(=O)C2=C(SSC3=C(C=CC=C3)C(=O)NN=CC4=C(Cl)C=C(Cl)C=C4)C=CC=C2)Cl	Clc1ccc(C=NNC(=O)c2ccccc2SSc2ccccc2C(=O)NN=Cc2ccc(Cl)cc2Cl)c(Cl)c1	24	[1, 2, 3, 4, 5, 6, 12, 13, 16, 17, 18, 19, 20, 21, 27, 28, 30, 31, 33, 34, 35, 36, 37, 38]
CCCCCCCCCCCC[N+](C)(C)C.[O-]S(=O)(=O)C1=CC=CC=C1	CCCCCCCCCCCC[N+](C)(C)C.[O-]S(=O)(=O)c1ccccc1	6	[20, 21, 22, 23, 24, 25]
CCCCCCCCCCCC[N+](C)(C)C.[O-]S(=O)(=O)C1=CC=C(Cl)C=C1	CCCCCCCCCCCC[N+](C)(C)C.[O-]S(=O)(=O)c1ccc(Cl)cc1	6	[20, 21, 22, 23, 25, 26]
CCCCCCCCCCCC[N+](C)(C)C.[O-][N+](=O)C1=CC=CC(=C1)S([O-])(=O)=O	CCCCCCCCCCCC[N+](C)(C)C.[O-][N+](=O)c1cc(S(=O)(=O)[O-])ccc1	6	[19, 20, 21, 22, 23, 24]
CCCCCCCCCCCC[N+](C)(C)C.CC1=CC=C(C=C1)S([O-])(=O)=O	CCCCCCCCCCCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1	6	[17, 18, 19, 20, 21, 22]
CCC[CH]1CC=CC=CC=CC=C[CH](C[CH](O)[CH]([CH](O)CC(=O)C[CH](O)CCCC(=O)C[CH](O)[CH](CC)C(=O)O1)C(O)=O)O[CH]2O[CH](C)[CH](O)[CH](N)[CH]2O.OS(O)(=O)=O	CCCC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CCCC(=O)CC(O)C(CC)C(=O)O1.S(=O)(=O)(O)O	0	[]
NC1=NC(=NC(=N1)C2=CC=CC=C2)NC(O)C(Cl)(Cl)Cl.OC(NC3=NC(=NC(=N3)NC(O)C(Cl)(Cl)Cl)C4=CC=CC=C4)C(Cl)(Cl)Cl	Nc1nc(NC(O)C(Cl)(Cl)Cl)nc(c2ccccc2)n1.OC(Nc1nc(NC(O)C(Cl)(Cl)Cl)nc(c2ccccc2)n1)C(Cl)(Cl)Cl	24	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 23, 24, 25, 26, 27, 28, 36, 37, 38, 39, 40, 41]
O=C(C1=CC=CS1)C2=CC=CC=C2	O=C(c1sccc1)c1ccccc1	11	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
O=C(C[CH](C#N)C1=CC=CC=C1)C2=CC=CC=C2	O=C(CC(C#N)c1ccccc1)c1ccccc1	12	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
NC1=CC=CC(=C1)S(O)(=O)=O	Nc1cccc(S(=O)(=O)O)c1	6	[1, 2, 3, 4, 5, 6]
CC(C)(O)C(O)=O	OC(=O)C(C)(C)O	0	[]
ClS(=O)(=O)C1=CC=C(Br)C=C1	ClS(=O)(=O)c1ccc(Br)cc1	6	[4, 5, 6, 7, 9, 10]
CC1=CC=C(C)N1	Cc1[nH]c(C)cc1	5	[1, 2, 3, 4, 6]
NC1=C(C=C(I)C=C1I)C(O)=O	Nc1c(I)cc(I)cc1C(=O)O	6	[1, 2, 3, 4, 6, 7]
[O-][N+](=O)CC(=O)C1=CC=CC=C1	[O-][N+](=O)CC(=O)c1ccccc1	6	[6, 7, 8, 9, 10, 11]
CCOC(=O)CC1=CC=CN1	CCOC(=O)Cc1[nH]ccc1	5	[6, 7, 8, 9, 10]
CC(C)(C)C1=CC=CN1	CC(C)(C)c1[nH]ccc1	5	[4, 5, 6, 7, 8]
I[CH](CS(=O)(=O)C1=CC=CC=C1)C#N	IC(CS(=O)(=O)c1ccccc1)C#N	6	[7, 8, 9, 10, 11, 12]
ClC[CH](Br)CS(=O)(=O)C1=CC=CC=C1	ClCC(Br)CS(=O)(=O)c1ccccc1	6	[9, 10, 11, 12, 13, 14]
C1CN(CCO1)CCN2CCOCC2	O1CCN(CCN2CCOCC2)CC1	0	[]
CCC(=O)[CH](I)CS(=O)(=O)C1=CC=CC=C1	CCC(=O)C(I)CS(=O)(=O)c1ccccc1	6	[11, 12, 13, 14, 15, 16]
[O-][N+](=O)C1=CC(=C2C(=O)C3=CC=CC=C3OC2=C1)[N+]([O-])=O	[O-][N+](=O)c1cc2oc3ccccc3c(=O)c2c([N+](=O)[O-])c1	14	[3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14, 15, 16, 17]
OC1=C(Br)C=C(C=C1)C(=O)C2=CC(=C(O)C=C2)Br	Oc1ccc(C(=O)c2ccc(O)c(Br)c2)cc1Br	12	[1, 2, 4, 5, 6, 7, 10, 11, 12, 13, 15, 16]
NC1=C(Br)C=C(C=C1)C(=O)C2=CC(=C(N)C=C2)Br	Nc1ccc(C(=O)c2ccc(N)c(Br)c2)cc1Br	12	[1, 2, 4, 5, 6, 7, 10, 11, 12, 13, 15, 16]
CCCCCC(Cl)(CC)CCCCC	CCCCCC(Cl)(CC)CCCCC	0	[]
FC(F)(F)C1=CC(=CC=C1)N=NC2=CC(=CC=C2)C(F)(F)F	FC(F)(F)c1cccc(N=Nc2cccc(C(F)(F)F)c2)c1	12	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
O=S(=O)(C=CC1=CC=CC=C1)C2=CC=CC=C2	O=S(=O)(C=Cc1ccccc1)c1ccccc1	12	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
I[CH](CS(=O)(=O)C1=CC=CC=C1)C2=CC=CC=C2	IC(CS(=O)(=O)c1ccccc1)c1ccccc1	12	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
O=C(C=CC1=CC=CC=C1)C2=CC=CC=C2	O=C(c1ccccc1)C=Cc1ccccc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
BrC(CS(=O)(=O)C1=CC=CC=C1)CS(=O)(=O)C2=CC=CC=C2	BrC(CS(=O)(=O)c1ccccc1)CS(=O)(=O)c1ccccc1	12	[6, 7, 8, 9, 10, 11, 16, 17, 18, 19, 20, 21]
CCN(C(=S)NC1=CC=CC=C1)C2=CC=CC=C2	CCN(C(=S)Nc1ccccc1)c1ccccc1	12	[6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
CCCCCC(Cl)(CCCC)CCCCC	CCCCCC(Cl)(CCCC)CCCCC	0	[]
C1=CC=C(C=C1)C2=CN=C(C=N2)C3=CC=CC=C3	c1ccc(c2cnc(c3ccccc3)cn2)cc1	18	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
O=C(OC1=C2C=CC=CC2=CC=C1)C3=CC=CC=C3	O=C(Oc1cccc2c1cccc2)c1ccccc1	16	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
O=C(C1=CC=CC=C1)C(=CC2=CC=CC=C2)C(=O)C3=CC=CC=C3	c1ccc(C=C(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1	18	[2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15, 18, 19, 20, 21, 22, 23]
CC(=O)OC(C)=O.NC=N	CC(=O)OC(=O)C.NC=N	0	[]
C[CH](Br)[CH](C)C(Cl)(Cl)Cl	CC(Br)C(C)C(Cl)(Cl)Cl	0	[]
BrC1(Br)C[CH]1C=C	BrC1(Br)CC1C=C	0	[]
CC(=O)O[CH]1CC1(Br)Br	CC(=O)OC1CC1(Br)Br	0	[]
ClC1(Cl)C[CH]1C=C	ClC1(Cl)CC1C=C	0	[]
OC(=O)C1CCC1	OC(=O)C1CCC1	0	[]
CCC(Br)(CC)C(O)=O	CCC(Br)(CC)C(=O)O	0	[]
CC(C)(C)CC(O)=O	CC(C)(C)CC(=O)O	0	[]
OC(=O)C1=C(Cl)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O	[O-][N+](=O)c1cc(C(=O)O)c(Cl)c([N+](=O)[O-])c1	6	[3, 4, 6, 7, 8, 9]
OC(=O)C1=C(I)C(=CC=C1)[N+]([O-])=O	[O-][N+](=O)c1cccc(C(=O)O)c1I	6	[3, 4, 6, 7, 8, 9]
NC1=CC=CC(=C1)C(F)(F)F	Nc1cccc(C(F)(F)F)c1	6	[1, 2, 3, 4, 5, 6]
COS(=O)(=O)C1=CC=C(Br)C=C1	COS(=O)(=O)c1ccc(Br)cc1	6	[5, 6, 7, 8, 10, 11]
CCCC[CH]1CC1(Br)Br	CCCCC1C(Br)(Br)C1	0	[]
CCOC(=O)[C](C)(Br)CC	CCOC(=O)C(C)(Br)CC	0	[]
CC(CC(C)(C)C)=NO	CC(=NO)CC(C)(C)C	0	[]
BrC(Br)CS(=O)(=O)C1=CC=CC=C1	BrC(Br)CS(=O)(=O)c1ccccc1	6	[7, 8, 9, 10, 11, 12]
[O-][N+](=O)C[CH](N=O)C1=CC=CC=C1	[O-][N+](=O)CC(N=O)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
CCCCOC(=O)[CH]1CC1(Cl)Cl	CCCCOC(=O)C1C(Cl)(Cl)C1	0	[]
CCCCCC(C)(C)Cl	CCCCCC(C)(C)Cl	0	[]
CC(C)(C)SC(C)(C)C	CC(C)(C)SC(C)(C)C	0	[]
CC(=O)OCC1=CC=CC=C1	CC(=O)OCc1ccccc1	6	[5, 6, 7, 8, 9, 10]
CCCCC(O)CCCC	CCCCC(O)CCCC	0	[]
CCCCC[CH](O)[CH](C)CO	CCCCCC(O)C(C)CO	0	[]
C[C](I)(CS(=O)(=O)C1=CC=CC=C1)C#N	CC(I)(CS(=O)(=O)c1ccccc1)C#N	6	[7, 8, 9, 10, 11, 12]
CC(=O)N(CC(O)=O)C1=CC=CC=C1	CC(=O)N(CC(=O)O)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
O=C1OC(=O)[CH]2[CH]3CC[CH](C=C3)[CH]12	O=C1OC(=O)C2C3CCC(C=C3)C12	0	[]
C[CH](Br)[CH](C)S(=O)(=O)C1=CC=CC=C1	CC(Br)C(C)S(=O)(=O)c1ccccc1	6	[10, 11, 12, 13, 14, 15]
CC(C)(Br)CS(=O)(=O)C1=CC=CC=C1	CC(C)(Br)CS(=O)(=O)c1ccccc1	6	[8, 9, 10, 11, 12, 13]
CC1(C)[CH]2CC[C]1(C)C(=O)OC2=O	O=C1OC(=O)C2(C)CCC1C2(C)C	0	[]
C[Si](C)(CCC(O)=O)O[Si](C)(C)CCC(O)=O	C[Si](C)(CCC(=O)O)O[Si](C)(C)CCC(=O)O	0	[]
CC(=O)OC[CH](Br)CS(=O)(=O)C1=CC=CC=C1	CC(=O)OCC(Br)CS(=O)(=O)c1ccccc1	6	[12, 13, 14, 15, 16, 17]
CC[C](C)(O)C1=CC=C(C)C=C1	CCC(O)(C)c1ccc(C)cc1	6	[5, 6, 7, 8, 10, 11]
#CCO1=O=C1C2=CC=C(O2)C(C)(C)C	CCO1=O=C1c1oc(C(C)(C)C)cc1	5	[5, 6, 7, 8, 9]
COC(=O)[CH]1CC[C](C)(C(N)=O)C1(C)C	COC(=O)C1CCC(C)(C(=O)N)C1(C)C	0	[]
CCCCC(C(=O)OCC)C(=O)OCC	CCCCC(C(=O)OCC)C(=O)OCC	0	[]
[O-][N+](=O)C1=CC=C(SSC2=CC=C(C=C2)[N+]([O-])=O)C=C1	[O-][N+](=O)c1ccc(SSc2ccc([N+](=O)[O-])cc2)cc1	12	[3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 18, 19]
I[CH]1CCCC[CH]1S(=O)(=O)C2=CC=CC=C2	IC1CCCCC1S(=O)(=O)c1ccccc1	6	[12, 13, 14, 15, 16, 17]
S(C1=CC=CC=C1)C2=CC=CC=C2	S(c1ccccc1)c1ccccc1	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
CCOC(=O)C(CCC(C)C)C(=O)OCC	CCOC(=O)C(CCC(C)C)C(=O)OCC	0	[]
CC1=CC=C(OS(=O)(=O)C2=CC=CC=C2)C=C1	Cc1ccc(OS(=O)(=O)c2ccccc2)cc1	12	[1, 2, 3, 4, 9, 10, 11, 12, 13, 14, 15, 16]
CCCCCCC(C(=O)OCC)C(=O)OCC	CCCCCCC(C(=O)OCC)C(=O)OCC	0	[]
O=C1O[CH](C2=CC=CC=C2)C3=C1C=CC=C3	O=C1OC(c2ccccc2)c2c1cccc2	12	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
[O-][N+](=O)C[CH](NC1=CC=CC=C1)C2=CC=CC=C2	[O-][N+](=O)CC(Nc1ccccc1)c1ccccc1	12	[7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]
OCC(C1=CC=CC=C1)C2=CC=CC=C2	OCC(c1ccccc1)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CC1=CC(=C(C)C=C1)S(=O)(=O)C2=CC=CC=C2	Cc1ccc(C)c(S(=O)(=O)c2ccccc2)c1	12	[1, 2, 3, 4, 6, 7, 11, 12, 13, 14, 15, 16]
CCCCCC[CH](Cl)CS(=O)(=O)C1=CC=CC=C1	CCCCCCC(Cl)CS(=O)(=O)c1ccccc1	6	[13, 14, 15, 16, 17, 18]
O=C(CC1=CC=CC=C1)CC2=CC=CC=C2	O=C(Cc1ccccc1)Cc1ccccc1	12	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
CC1=CC=C(CC2=C(C=CC=C2)C(O)=O)C=C1	Cc1ccc(Cc2c(C(=O)O)cccc2)cc1	12	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 15, 16]
COC1=CC=C(CC2=C(C=CC=C2)C(O)=O)C=C1	COc1ccc(Cc2ccccc2C(=O)O)cc1	12	[2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 16, 17]
CC(=O)NC1=CC=C(C=C1)S(=O)C2=CC=C(NC(C)=O)C=C2	CC(=O)Nc1ccc(S(=O)c2ccc(NC(=O)C)cc2)cc1	12	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 20, 21]
CC(=O)NC1=CC(=C(SC2=C(O)C=C(NC(C)=O)C=C2)C=C1)O	CC(=O)Nc1ccc(Sc2ccc(NC(=O)C)cc2O)c(O)c1	12	[4, 5, 6, 7, 9, 10, 12, 13, 18, 19, 20, 21]
OC1=C(C=CC(=O)C=CC2=C(O)C=CC(=C2)Br)C=C(Br)C=C1	Brc1ccc(O)c(C=CC(=O)C=Cc2cc(Br)ccc2O)c1	12	[1, 2, 9, 10, 12, 13, 14, 15, 17, 18, 20, 21]
OC1=CC=C(C=C1O)[CH]2[CH]3COC(=O)[CH]3CC4=CC(=C(O)C=C24)O	Oc1ccc(C2c3c(CC4C(=O)OCC24)cc(O)c(O)c3)cc1O	12	[1, 2, 3, 4, 5, 6, 19, 20, 21, 22, 24, 25]
CCCCCCCCCCCCC1=CC=CC=C1	CCCCCCCCCCCCc1ccccc1	6	[12, 13, 14, 15, 16, 17]
C[Si]1(C)CCC(=O)CC[Si](C)(C)O[Si](C)(C)CCC(=O)CC[Si](C)(C)O1	O=C1CC[Si](C)(C)O[Si](C)(C)CCC(=O)CC[Si](C)(C)O[Si](C)(C)CC1	0	[]
COC1=C(O)C=C2[CH]([CH]3COC(=O)[CH]3CC2=C1)C4=CC=C(O)C(=C4)OC	COc1cc2CC3C(=O)OCC3C(c3ccc(O)c(OC)c3)c2cc1O	12	[2, 3, 5, 6, 18, 19, 20, 21, 22, 23, 25, 26]
COC1=C(O)C=C2[CH]([CH]3COC(=O)[CH]3CC2=C1)C4=CC=C(O)C(=C4)OC	COc1cc2CC3C(=O)OCC3C(c3ccc(O)c(OC)c3)c2cc1O	12	[2, 3, 5, 6, 18, 19, 20, 21, 22, 23, 25, 26]
COC1=CC=C(C=C1OC)[CH]2[CH]3COC(=O)[CH]3CC4=C2C=C(OC)C(=C4)OC	COc1ccc(C2c3c(CC4C(=O)OCC24)cc(OC)c(OC)c3)cc1OC	12	[2, 3, 4, 5, 6, 7, 21, 22, 23, 24, 27, 28]
COC1=CC=C(C=C1OC)[CH]2[CH]3COC(=O)[CH]3CC4=C2C=C(OC)C(=C4)OC	COc1ccc(C2c3c(CC4C(=O)OCC24)cc(OC)c(OC)c3)cc1OC	12	[2, 3, 4, 5, 6, 7, 21, 22, 23, 24, 27, 28]
CC(=O)OC1=CC=C(C=C1OC(C)=O)[CH]2[CH]3COC(=O)[CH]3CC4=C2C=C(OC(C)=O)C(=C4)OC(C)=O	CC(=O)Oc1ccc(C2c3c(CC4C(=O)OCC24)cc(OC(=O)C)c(OC(=O)C)c3)cc1OC(=O)C	12	[4, 5, 6, 7, 8, 9, 25, 26, 27, 28, 33, 34]
COC1=C(O)C=CC(=C1)CCCO	COc1cc(CCCO)ccc1O	6	[2, 3, 5, 6, 7, 8]
O=C1CCCO1	O=C1OCCC1	0	[]
O=C1CCCN1	O=C1NCCC1	0	[]
CN1CCCC1=O	CN1CCCC1=O	0	[]
OS(=O)(=O)C(Br)(Br)Br	OS(=O)(=O)C(Br)(Br)Br	0	[]
CC(C)(O)C(Cl)(Cl)Cl	CC(C)(O)C(Cl)(Cl)Cl	0	[]
CC[CH](Br)C(N)=O	CCC(Br)C(=O)N	0	[]
NC1CCC1	NC1CCC1	0	[]
OC(=O)C1=CC=C(O1)S(O)(=O)=O	OC(=O)c1oc(S(=O)(=O)O)cc1	5	[3, 4, 5, 6, 7]
NC(=O)C1=CC=C(O1)S(N)(=O)=O	NC(=O)c1oc(S(=O)(=O)N)cc1	5	[3, 4, 5, 6, 7]
CC[CH](Br)[CH](C)Br	CCC(Br)C(C)Br	0	[]
CC(C)[CH](O)C=O	CC(C)C(O)C=O	0	[]
CC(C)(C)C[Hg]Cl	CC(C)(C)C[Hg]Cl	0	[]
CC(C)(C)NC(N)=O	CC(C)(C)NC(=O)N	0	[]
CCC(N)CC	CCC(N)CC	0	[]
NC1=C(I)C=C(C=C1I)[N+]([O-])=O	Nc1c(I)cc([N+](=O)[O-])cc1I	6	[1, 2, 4, 5, 6, 7]
CCC(Br)(CC)C(N)=O	CCC(Br)(CC)C(=O)N	0	[]
CC(C)(C)COC(S)=S	CC(C)(C)COC(=S)S	0	[]
[O-][N+](=O)C1=CC=C(CBr)C=C1	[O-][N+](=O)c1ccc(CBr)cc1	6	[3, 4, 5, 6, 9, 10]
CC1=C(Cl)C=CC(=C1)S(Cl)(=O)=O	Cc1cc(S(=O)(=O)Cl)ccc1Cl	6	[1, 2, 4, 5, 6, 7]
CC1=C(O)C=CC(=C1)S(O)(=O)=O	Cc1cc(S(=O)(=O)O)ccc1O	6	[1, 2, 4, 5, 6, 7]
CC(C)(C)C[CH](Br)CBr	BrCC(Br)CC(C)(C)C	0	[]
OC(=O)CC1=C(Cl)C=CC=C1	OC(=O)Cc1ccccc1Cl	6	[4, 5, 7, 8, 9, 10]
OC(=O)CC1=CC=C(I)C=C1	OC(=O)Cc1ccc(I)cc1	6	[4, 5, 6, 7, 9, 10]
CC(C)(C)CC[CH](Br)CBr	BrCC(Br)CCC(C)(C)C	0	[]
OCNC(=O)CC1=CC=CC=C1	OCNC(=O)Cc1ccccc1	6	[6, 7, 8, 9, 10, 11]
CCOC(=O)C(C(C)=O)C(=O)OCC	CCOC(=O)C(C(=O)C)C(=O)OCC	0	[]
ClC1=CC=CC2=C(C=CC=C12)S(Cl)(=O)=O	Clc1cccc2c(S(=O)(=O)Cl)cccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CC1=CC2=C(C=CC=C2)C=N1	Cc1ncc2ccccc2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CC(C)(Br)C(=O)NC1=CC=CC=C1	CC(C)(Br)C(=O)Nc1ccccc1	6	[7, 8, 9, 10, 11, 12]
CC(C)OC(=S)NC1=CC=CC=C1	CC(C)OC(=S)Nc1ccccc1	6	[7, 8, 9, 10, 11, 12]
CC(C)(C)COS(=O)OCC(C)(C)C	CC(C)(C)COS(=O)OCC(C)(C)C	0	[]
OC(=O)C1=C(N=C(N1)C2=CC=CC=C2)C(O)=O	OC(=O)c1[nH]c(c2ccccc2)nc1C(=O)O	11	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
OC(=O)C1=C(N=C(N1)N=NC2=CC=C(C=C2)S(O)(=O)=O)C(O)=O	OC(=O)c1[nH]c(N=Nc2ccc(S(=O)(=O)O)cc2)nc1C(=O)O	11	[3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15]
CC1=CC=C2C=CC=CC2=[N+]1C	Cc1ccc2ccccc2[n+]1C	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CC[CH](Br)C(=O)NC1=C(C)C=CC=C1	CCC(Br)C(=O)Nc1ccccc1C	6	[8, 9, 11, 12, 13, 14]
CC(C)C(C#N)(C(C)C)C(C)C	CC(C)C(C#N)(C(C)C)C(C)C	0	[]
CC(C)(C)CC(N)CC(C)(C)C	CC(C)(C)CC(N)CC(C)(C)C	0	[]
NC1=CC=C(OC2=CC=CC=C2)C=C1	Nc1ccc(Oc2ccccc2)cc1	12	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13]
CCCCCC(C)(Cl)CCCCC	CCCCCC(C)(Cl)CCCCC	0	[]
OC1=C(C=C(Br)C=C1)C(=O)C2=C(O)C=CC(=C2)Br	Oc1ccc(Br)cc1C(=O)c1cc(Br)ccc1O	12	[1, 2, 3, 4, 6, 7, 10, 11, 13, 14, 15, 16]
O=C(NC1CCCCC1)C2=CC=CC=C2	O=C(NC1CCCCC1)c1ccccc1	6	[9, 10, 11, 12, 13, 14]
BrC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O	Brc1ccc2C(=O)c3ccccc3C(=O)c2c1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
ClS(=O)(=O)C1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O	ClS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2cc1	12	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
CCOC(=O)C1=C2C=CC=CC2=CC=C1OC	CCOC(=O)c1c(OC)ccc2ccccc12	10	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CCCCCC(Cl)(CCC)CCCCC	CCCCCC(Cl)(CCC)CCCCC	0	[]
CCCCCC(O)(CCC)CCCCC	CCCCCC(O)(CCC)CCCCC	0	[]
CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C)C=C(C)C=C2	Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 14, 15, 17, 18]
CCCCCCCCOC(=O)C1=C(C=CC=C1)C(O)=O	CCCCCCCCOC(=O)c1c(C(=O)O)cccc1	6	[11, 12, 13, 14, 15, 16]
CCCCCCCCCCC[CH](O)C(C)(C)C	CCCCCCCCCCCC(O)C(C)(C)C	0	[]
OC(C(=O)C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3	OC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1	18	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
CCCCCCCCCCCCCCCCCN(C)C(=O)OCC	CCCCCCCCCCCCCCCCCN(C)C(=O)OCC	0	[]
CC1=CC=C(C=C1)C(Cl)(C2=CC=C(C)C=C2)C3=CC=C(C)C=C3	Cc1ccc(C(Cl)(c2ccc(C)cc2)c2ccc(C)cc2)cc1	18	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 21, 22]
CC(=C)[CH]1CC[C]2(CO)CC[C]3(C)[CH](CC[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]12	CC(=C)C1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(CO)CC1	0	[]
S=C1NNC(=S)S1	S=c1[nH][nH]c(=S)s1	5	[1, 2, 3, 4, 6]
OC[CH](S)CS	OCC(S)CS	0	[]
OC(=O)C(O)(O)C(O)(O)C(O)=O	OC(=O)C(O)(O)C(O)(O)C(=O)O	0	[]
CC(C)(C)O	CC(C)(C)O	0	[]
ClC1=CC=CC=N1	Clc1ncccc1	6	[1, 2, 3, 4, 5, 6]
CC1=[O+][Al]23([O+]=C(C)C1)([O+]=C(C)CC(=[O+]2)C)[O+]=C(C)CC(=[O+]3)C	CC1=[O+][Al]23([O+]=C(C)C1)([O+]=C(C)CC(C)=[O+]2)[O+]=C(C)CC(C)=[O+]3	0	[]
#CC1=[O+][Be]2([O+]=C(C)C1)[O+]=C(C)CC(=[O+]2)C	CC1=[O+][Be]2([O+]=C(C)C1)[O+]=C(C)CC(C)=[O+]2	0	[]
#CC1=[O+][Co]2([O+]=C(C)C1)[O+]=C(C)CC(=[O+]2)C	CC1=[O+][Co]2([O+]=C(C)C1)[O+]=C(C)CC(C)=[O+]2	0	[]
#CC1=[O+][Co]23([O+]=C(C)C1)([O+]=C(C)CC(=[O+]2)C)[O+]=C(C)CC(=[O+]3)C	CC1=[O+][Co]23([O+]=C(C)C1)([O+]=C(C)CC(C)=[O+]2)[O+]=C(C)CC(C)=[O+]3	0	[]
#CC1=[O+][Cr]23([O+]=C(C)C1)([O+]=C(C)CC(=[O+]2)C)[O+]=C(C)CC(=[O+]3)C	CC1=[O+][Cr]23([O+]=C(C)C1)([O+]=C(C)CC(C)=[O+]2)[O+]=C(C)CC(C)=[O+]3	0	[]
#CC1=[O+][Mg]2([O+]=C(C)C1)[O+]=C(C)CC(=[O+]2)C	CC1=[O+][Mg]2([O+]=C(C)C1)[O+]=C(C)CC(C)=[O+]2	0	[]
#CC1=[O+][Mn]2([O+]=C(C)C1)[O+]=C(C)CC(=[O+]2)C	CC1=[O+][Mn]2([O+]=C(C)C1)[O+]=C(C)CC(C)=[O+]2	0	[]
#CC1=[O+][Ni]2([O+]=C(C)C1)[O+]=C(C)CC(=[O+]2)C	CC1=[O+][Ni]2([O+]=C(C)C1)[O+]=C(C)CC(C)=[O+]2	0	[]
#CC1=[O+][Th]234([O+]=C(C)C1)([O+]=C(C)CC(=[O+]2)C)([O+]=C(C)CC(=[O+]3)C)[O+]=C(C)CC(=[O+]4)C	CC1=[O+][Th]234([O+]=C(C)C1)([O+]=C(C)CC(C)=[O+]2)([O+]=C(C)CC(C)=[O+]3)[O+]=C(C)CC(C)=[O+]4	0	[]
#CC1=[O+][V]2(=O)([O+]=C(C)C1)[O+]=C(C)CC(=[O+]2)C	CC1=[O+][V]2(=O)([O+]=C(C)C1)[O+]=C(C)CC(C)=[O+]2	0	[]
#CC1=[O+][Zr]234([O+]=C(C)C1)([O+]=C(C)CC(=[O+]2)C)([O+]=C(C)CC(=[O+]3)C)[O+]=C(C)CC(=[O+]4)C	CC1=[O+][Zr]234([O+]=C(C)C1)([O+]=C(C)CC(C)=[O+]2)([O+]=C(C)CC(C)=[O+]3)[O+]=C(C)CC(C)=[O+]4	0	[]
CON=C(C)C(C)=O	CON=C(C)C(=O)C	0	[]
FC1=CC=C(I)C=C1	Fc1ccc(I)cc1	6	[1, 2, 3, 4, 6, 7]
NC1=C(O)C=CC(=C1)[As](Cl)Cl	Nc1cc([As](Cl)Cl)ccc1O	6	[1, 2, 4, 5, 6, 7]
NC1=CC(=CC=C1O)[N+]([O-])=O	Nc1cc([N+](=O)[O-])ccc1O	6	[1, 2, 3, 4, 5, 6]
CC(=O)C1=CC=CO1	CC(=O)c1occc1	5	[3, 4, 5, 6, 7]
NC1=C(O)C=CC=C1O	Nc1c(O)cccc1O	6	[1, 2, 4, 5, 6, 7]
CCOC(=O)C(C)(C)O	CCOC(=O)C(C)(C)O	0	[]
CCC(C)(C)NC(N)=O	CCC(C)(C)NC(=O)N	0	[]
OC1=CC=C(SC#N)C=C1O	Oc1ccc(SC#N)cc1O	6	[1, 2, 3, 4, 8, 9]
N=C1NC2=CC=CC=C2S1	N=c1[nH]c2ccccc2s1	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
OC(=O)C=CC1=CC=CO1	OC(=O)C=Cc1occc1	5	[5, 6, 7, 8, 9]
COC1=CC=C(F)C=C1	COc1ccc(F)cc1	6	[2, 3, 4, 5, 7, 8]
NC(=S)C1=NC(=CC=C1)C(N)=S	NC(=S)c1cccc(C(=S)N)n1	6	[3, 4, 5, 6, 7, 8]
NC(=O)C=CC1=CC=CO1	NC(=O)C=Cc1occc1	5	[5, 6, 7, 8, 9]
CC1=C(C)C=NC=C1	Cc1ccncc1C	6	[1, 2, 4, 5, 6, 7]
COC1=C(N)C=C(N)C=C1	COc1ccc(N)cc1N	6	[2, 3, 5, 6, 8, 9]
COC(=O)CC(=O)CC(=O)OC	COC(=O)CC(=O)CC(=O)OC	0	[]
CC(=O)OCC[N+](C)(C)C	CC(=O)OCC[N+](C)(C)C	0	[]
CC1=C(SC#N)C=CC(=C1)O	Cc1cc(O)ccc1SC#N	6	[1, 2, 6, 7, 8, 9]
OC(=O)C(=C)CC(=O)OCC=C	OC(=O)C(=C)CC(=O)OCC=C	0	[]
OC(=O)COC1=CC=C(OCC(O)=O)C=C1	OC(=O)COc1ccc(OCC(=O)O)cc1	6	[5, 6, 7, 8, 14, 15]
ClC1=CC2=C(C=C1)N=CC=C2	Clc1ccc2ncccc2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
ClC(=O)C=CC1=CC=CC=C1	ClC(=O)C=Cc1ccccc1	6	[5, 6, 7, 8, 9, 10]
[O-][N+](=O)C1=CC=C(NC(=O)CC(=O)C2=CC=CC=C2)C=C1	[O-][N+](=O)c1ccc(NC(=O)CC(=O)c2ccccc2)cc1	12	[3, 4, 5, 6, 13, 14, 15, 16, 17, 18, 19, 20]
CCOC(=O)C1=C(C=CC=C1)[N+]([O-])=O	CCOC(=O)c1ccccc1[N+](=O)[O-]	6	[5, 6, 7, 8, 9, 10]
CCOC(=O)C=CC1=CC=CO1	CCOC(=O)C=Cc1occc1	5	[7, 8, 9, 10, 11]
COC1=CC=C(NC(C)=O)C=C1	COc1ccc(NC(=O)C)cc1	6	[2, 3, 4, 5, 10, 11]
CCOC(=O)C1=CC=C(N)C=C1	CCOC(=O)c1ccc(N)cc1	6	[5, 6, 7, 8, 10, 11]
CC(=O)OCC(CBr)(CBr)COC(C)=O	BrCC(CBr)(COC(=O)C)COC(=O)C	0	[]
FC1=C2C=CC=CC2=CC=C1	Fc1cccc2ccccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CC1=NN(C(=O)C1)C2=C(Cl)C=CC(=C2)S(O)(=O)=O	CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)C1	6	[7, 8, 10, 11, 12, 13]
CC(C=CC1=CC=CC=C1)=NO	CC(=NO)C=Cc1ccccc1	6	[4, 5, 6, 7, 8, 9]
CCCCCC1=CC=CC=N1	CCCCCc1ncccc1	6	[5, 6, 7, 8, 9, 10]
CCCCCC1=CC=NC=C1	CCCCCc1ccncc1	6	[5, 6, 7, 8, 9, 10]
CCOC(=O)C(CC)(C(C)C)C(=O)OCC	CCOC(=O)C(CC)(C(C)C)C(=O)OCC	0	[]
OC1=C2C=CC=CC2=C(SC#N)C=C1	Oc1ccc(SC#N)c2ccccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 12, 13]
CCOC(=O)C=CC1=CC=C(C=C1)[N+]([O-])=O	CCOC(=O)C=Cc1ccc([N+](=O)[O-])cc1	6	[7, 8, 9, 10, 11, 12]
CC(C)C1=CC(=C(C)C=C1O)SC#N	CC(C)c1cc(SC#N)c(C)cc1O	6	[3, 4, 5, 6, 8, 9]
C=CCOC(=O)CC(=C)C(=O)OCC=C	C=CCOC(=O)CC(=C)C(=O)OCC=C	0	[]
CCCN(C(C)=O)C1=CC=CC=C1	CCCN(C(=O)C)c1ccccc1	6	[7, 8, 9, 10, 11, 12]
CCC(C)(C)C1=CC=C(N)C=C1	CCC(C)(C)c1ccc(N)cc1	6	[5, 6, 7, 8, 10, 11]
[O-][N+](=O)C1=CC2=C(C=C1)N(N=O)C3=CC=CC=C23	[O-][N+](=O)c1cc2c(n(N=O)c3ccccc23)cc1	13	[3, 4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
NC1=CC=C(C=C1[N+]([O-])=O)C2=CC=CC=C2	Nc1ccc(c2ccccc2)cc1[N+](=O)[O-]	12	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15]
NC1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(O)(=O)=O	Nc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
CC1=NC(=CC=C1)C2=CC=CC(=N2)C	Cc1cccc(c2cccc(C)n2)n1	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
NC1=CC=C(NC2=C(C=C(N)C=C2)S(O)(=O)=O)C=C1	Nc1ccc(Nc2ccc(N)cc2S(=O)(=O)O)cc1	12	[1, 2, 3, 4, 6, 7, 8, 9, 11, 12, 17, 18]
OC1=C(Br)C=C(C=C1)C(=O)C2=C(O)C=CC(=C2)Br	Oc1ccc(C(=O)c2cc(Br)ccc2O)cc1Br	12	[1, 2, 4, 5, 6, 7, 10, 11, 13, 14, 15, 16]
C(C1=CC=CC=C1)C2=CC=CC=C2	C(c1ccccc1)c1ccccc1	12	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
NC1=CC=C(CC2=CC=C(N)C=C2)C=C1	Nc1ccc(Cc2ccc(N)cc2)cc1	12	[1, 2, 3, 4, 6, 7, 8, 9, 11, 12, 13, 14]
CC(=O)NC1=CC=C(C=C1[N+]([O-])=O)C2=CC=CC=C2	CC(=O)Nc1ccc(c2ccccc2)cc1[N+](=O)[O-]	12	[4, 5, 6, 7, 8, 9, 13, 14, 15, 16, 17, 18]
CC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2	Cc1cc(NC(=O)c2ccccc2)ccc1	12	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15]
SC(=S)N1CCCCC1.C2CCNCC2	SC(=S)N1CCCCC1.C1CCNCC1	0	[]
O=C(CC#N)C1=CC=CC=C1	O=C(CC#N)c1ccccc1	6	[5, 6, 7, 8, 9, 10]
CC(C)C1=CC2=C(C)C=CC2=C(C)C=C1	CC(C)c1ccc(C)c2ccc(C)c2c1	10	[3, 4, 5, 6, 8, 9, 10, 11, 13, 14]
COC1=C(C=C(Br)C=C1)C(C2=C(OC)C=CC(=C2)Br)C(Cl)(Cl)Cl	COc1ccc(Br)cc1C(C(Cl)(Cl)Cl)c1cc(Br)ccc1OC	12	[2, 3, 4, 5, 7, 8, 10, 11, 14, 15, 16, 17]
CC(=NC1=CC=CC=C1)C(C)=NC2=CC=CC=C2	CC(=Nc1ccccc1)C(=Nc1ccccc1)C	12	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17]
CC(=O)NC1=CC=C(C=C1)C2=CC=C(NC(C)=O)C=C2	CC(=O)Nc1ccc(c2ccc(NC(=O)C)cc2)cc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 18, 19]
CC(=O)NC1=CC(=C(C=C1)C(=O)C2=C(C=C(NC(C)=O)C=C2)[N+]([O-])=O)[N+]([O-])=O	CC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1	12	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 20, 21]
CC(=O)OC1=C2C=CC=CC2=C(OC(C)=O)C3=C1C=CC=C3	CC(=O)Oc1c2ccccc2c(OC(=O)C)c2ccccc12	14	[4, 5, 6, 7, 8, 9, 10, 11, 16, 17, 18, 19, 20, 21]
CCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCCC	CCCCCOC(=O)c1ccccc1C(=O)OCCCCC	6	[8, 9, 10, 11, 12, 13]
COC1=CC=CC(=C1)C=CC(=O)C=CC=CC2=CC=CC=C2	COc1cc(C=CC(=O)C=CC=Cc2ccccc2)ccc1	12	[2, 3, 4, 5, 6, 7, 16, 17, 18, 19, 20, 21]
OCC1=CC(=C2C(=O)C3=CC=CC=C3C(=O)C2=C1)OC[CH](O)[CH](O)[CH](O)C=O	OCc1cc(OCC(O)C(O)C(O)C=O)c2C(=O)c3ccccc3C(=O)c2c1	12	[2, 3, 4, 5, 8, 9, 10, 11, 12, 13, 16, 17]
CC(C)=C(OC(=O)C1=CC=CC=C1)[C](C)(CC(C)(C)C)C(C)(C)C	CC(=C(OC(=O)c1ccccc1)C(CC(C)(C)C)(C)C(C)(C)C)C	6	[7, 8, 9, 10, 11, 12]
COC1=CC(=C(OC)C=C1C2(C)CCCCC2)C3(C)CCCCC3	COc1cc(C2(C)CCCCC2)c(OC)cc1C1(C)CCCCC1	6	[2, 3, 4, 5, 8, 9]
S1C2=C(C3=CC=CC4=C3C2=CC=C4)C5=C1C6=C7C(=CC=C6)C=CC=C57	s1c2c3cccc4cccc(c34)c2c2c1c1cccc3cccc2c13	25	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24]
CC(=O)OC1=CC2=C(C=C1)C3(OC(=O)C4=C3C=CC=C4)C5=C(O2)C=C(OC(C)=O)C=C5	CC(=O)Oc1ccc2C3(OC(=O)c4ccccc34)c3ccc(OC(=O)C)cc3Oc2c1	18	[4, 5, 6, 7, 8, 9, 14, 15, 16, 17, 18, 19, 20, 21, 23, 24, 29, 30]
CCCCC[CH](Br)[CH](Br)C[CH](Br)[CH](Br)CCCCCCCC(=O)C1=CC=C2C=CC=CC2=C1O	CCCCCC(Br)C(Br)CC(Br)C(Br)CCCCCCCC(=O)c1c(O)c2c(cccc2)cc1	10	[27, 28, 29, 30, 31, 32, 33, 34, 35, 36]
N=C1NN=CS1	N=c1[nH]ncs1	5	[1, 2, 3, 4, 5]
CC(=O)NC1=NN=CS1	CC(=O)Nc1scnn1	5	[4, 5, 6, 7, 8]
CCNC1=NN=CS1	CCNc1scnn1	5	[3, 4, 5, 6, 7]
CC1=NN=C(NCC=C)S1	Cc1sc(NCC=C)nn1	5	[1, 2, 3, 4, 9]
NNC(N)=O	NNC(=O)N	0	[]
O=C1CC(=O)NC(=S)N1	O=C1CC(=O)NC(=S)N1	0	[]
CC1=NON=C1C	Cc1nonc1C	5	[1, 2, 3, 4, 5]
C=CCOC=O	C=CCOC=O	0	[]
ClC1=C(Cl)C(Cl)(Cl)C(Cl)(Cl)C1(Cl)Cl	ClC1=C(Cl)C(Cl)(Cl)C(Cl)(Cl)C1(Cl)Cl	0	[]
CN1CSC(=S)N(C)C1	CN1CSC(=S)N(C)C1	0	[]
NC1=C(S)C=CC=C1	Nc1ccccc1S	6	[1, 2, 4, 5, 6, 7]
NC1=CC(=C(N)C=C1)N	Nc1ccc(N)c(N)c1	6	[1, 2, 3, 4, 6, 7]
OC(=O)C1=C(O)C=C(O)C=C1	OC(=O)c1c(O)cc(O)cc1	6	[3, 4, 6, 7, 9, 10]
OC(=O)C1=C(O)C=CC(=C1)S(O)(=O)=O	OC(=O)c1cc(S(=O)(=O)O)ccc1O	6	[3, 4, 6, 7, 8, 9]
S=C1NN(C(=S)S1)C2=CC=CC=C2	S=c1[nH]n(c2ccccc2)c(=S)s1	11	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12]
COC1=C(C=C(C=O)C=C1)S(O)(=O)=O	COc1ccc(C=O)cc1S(=O)(=O)O	6	[2, 3, 4, 5, 8, 9]
CCCC[CH](CC)COS(O)(=O)=O	CCCCC(CC)COS(=O)(=O)O	0	[]
O=C1CSC(=O)N1C2=CC=CC=C2	O=C1CSC(=O)N1c1ccccc1	6	[7, 8, 9, 10, 11, 12]
C=CCOC1=CC=CC=C1	C=CCOc1ccccc1	6	[4, 5, 6, 7, 8, 9]
C[CH]1SC(=S)N(C1=O)C2=CC=C(Cl)C=C2	CC1SC(=S)N(c2ccc(Cl)cc2)C1=O	6	[9, 10, 11, 12, 14, 15]
ON(N=O)C1=C2C=CC=CC2=CC=C1	ON(N=O)c1cccc2ccccc12	10	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
SC1=CC2=C(C=CC=C2)C=C1	Sc1ccc2ccccc2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
NC1=C2C=CC=CC2=C(C=C1)S(O)(=O)=O	Nc1ccc(S(=O)(=O)O)c2ccccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CC1=NN(C2=CC=CC=C2)C(=O)[CH]1O	CC1=NN(c2ccccc2)C(=O)C1O	6	[4, 5, 6, 7, 8, 9]
CC1=NN(C(=O)C1)C2=CC=C(C=C2)S(O)(=O)=O	CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1	6	[7, 8, 9, 10, 11, 12]
NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=N2	Nc1ccc(S(=O)(=O)Nc2ncccc2)cc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 15, 16]
[O-][N+](=O)C1=C(NC2=CC=CC=C2)C=CC=C1	[O-][N+](=O)c1c(Nc2ccccc2)cccc1	12	[3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
OC(=O)CCN(CCC(O)=O)S(=O)(=O)C1=CC=CC=C1	OC(=O)CCN(CCC(=O)O)S(=O)(=O)c1ccccc1	6	[14, 15, 16, 17, 18, 19]
O=P(OC1=CC=CC=C1)(OC2=CC=CC=C2)N=C=S	O=P(Oc1ccccc1)(Oc1ccccc1)N=C=S	12	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15]
OS(=O)(=O)C1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O	OS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2cc1	12	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
S=C1SC2=C(C=CC=C2)N1C=NC3=CC=CC=C3	S=c1sc2ccccc2n1C=Nc1ccccc1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
CC1=C(NC(=S)NC2=C(O)C=CC=C2)C=CC=C1	Cc1ccccc1NC(=S)Nc1c(O)cccc1	12	[1, 2, 7, 8, 10, 11, 12, 13, 14, 15, 16, 17]
OC(=O)C1=NN(C2=CC=C(C=C2)S(O)(=O)=O)C(=O)[CH]1N=NC3=CC=C(C=C3)S(O)(=O)=O	OC(=O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)O)cc1	12	[6, 7, 8, 9, 10, 11, 22, 23, 24, 25, 26, 27]
CCCCOOC(=O)C1=C(C=CC=C1)C(=O)OOCCCC	CCCCOOC(=O)c1ccccc1C(=O)OOCCCC	6	[8, 9, 10, 11, 12, 13]
OC1=CC(=C(O)C=C1)P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4	Oc1cc(P(c2ccccc2)(c2ccccc2)c2ccccc2)c(O)cc1	24	[1, 2, 3, 4, 6, 7, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
CCCCCCCCCCCCCCCCCCOOCCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCOOCCCCCCCCCCCCCCCCCC	0	[]
OC(=O)C=C	OC(=O)C=C	0	[]
SCCSCCS	SCCSCCS	0	[]
CN(C)C(=S)SC(=S)N(C)C	CN(C)C(=S)SC(=S)N(C)C	0	[]
C=COC(=O)C=C	C=COC(=O)C=C	0	[]
COC(=O)C(C)=C	COC(=O)C(=C)C	0	[]
CCO[CH](C)C=O	CCOC(C)C=O	0	[]
O=NC1=CC=C(C=C1)N=O	O=Nc1ccc(N=O)cc1	6	[2, 3, 4, 5, 6, 7]
[O-][N+](=O)O[Hg]C1=CC=CC=C1	[O-][N+](=O)O[Hg]c1ccccc1	6	[5, 6, 7, 8, 9, 10]
O[Hg]C1=CC=CC=C1	O[Hg]c1ccccc1	6	[2, 3, 4, 5, 6, 7]
ON=C1C=CC(C=C1)=NO	ON=C1C=CC(=NO)C=C1	0	[]
O1N(N=[O+][Ni]12ON(N=[O+]2)C3=CC=CC=C3)C4=CC=CC=C4	c1ccc(N2N=[O+][Ni]3([O+]=NN(c4ccccc4)O3)O2)cc1	12	[9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
NC1=CC(=CC=C1)N	Nc1cccc(N)c1	6	[1, 2, 3, 4, 5, 6]
NC1=CC=C(N)C=C1	Nc1ccc(N)cc1	6	[1, 2, 3, 4, 6, 7]
CCOC(=O)C=CC	CCOC(=O)C=CC	0	[]
FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	0	[]
CCCCCCOC=O	CCCCCCOC=O	0	[]
FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C1(F)F	FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C1(F)F	0	[]
FC(F)(F)[C]1(F)C(F)(F)C(F)(F)C(F)(F)[C](F)(C(F)(F)F)C1(F)F	FC(F)(F)C1(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F	0	[]
FC(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	FC(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	0	[]
CC(=O)OC1=C(Cl)C=C(Cl)C(=C1)Cl	CC(=O)Oc1cc(Cl)c(Cl)cc1Cl	6	[4, 5, 7, 8, 10, 11]
ClC(Cl)(Cl)C(=O)OCCOCCOC(=O)C(Cl)(Cl)Cl	ClC(Cl)(Cl)C(=O)OCCOCCOC(=O)C(Cl)(Cl)Cl	0	[]
C=CCOC(=O)C(=O)OCC=C	C=CCOC(=O)C(=O)OCC=C	0	[]
CCCC=C(CC)C=O	CCCC=C(CC)C=O	0	[]
CCCCN=CCCC	CCCCN=CCCC	0	[]
CCCCCCCCC=CCCCCCCCC(O)=O.CCCCNCCCC	CCCCCCCCC=CCCCCCCCC(=O)O.CCCCNCCCC	0	[]
CCO[Si](OCC)(OCC)OCC	CCO[Si](OCC)(OCC)OCC	0	[]
CC1=CC=C(C=C1N=C=O)N=C=O	Cc1ccc(N=C=O)cc1N=C=O	6	[1, 2, 3, 4, 5, 6]
OC(=O)C=CC1=C(Cl)C=CC=C1	OC(=O)C=Cc1ccccc1Cl	6	[5, 6, 8, 9, 10, 11]
CCC1=C(SC#N)C=CC(=C1)O	CCc1cc(O)ccc1SC#N	6	[2, 3, 7, 8, 9, 10]
CC[Hg]1OC(=O)C2=C(S1)C=CC=C2	CC[Hg]1OC(=O)c2ccccc2S1	6	[6, 7, 9, 10, 11, 12]
CC(=O)OC1=CC(=CC=C1)C	CC(=O)Oc1cccc(C)c1	6	[4, 5, 6, 7, 8, 9]
CC(=O)OCC(COC(C)=O)OC(C)=O	CC(=O)OCC(COC(=O)C)OC(=O)C	0	[]
#CCCCN(CCCC)C1=[S+][Ni]2(S1)SC(=[S+]2)N(CCCC)CCCC	CCCCN(CCCC)C1=[S+][Ni]2(S1)SC(N(CCCC)CCCC)=[S+]2	0	[]
O=C1OC(=O)C2=C1C=C3C(=O)OC(=O)C3=C2	O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12	12	[1, 2, 3, 5, 6, 7, 8, 9, 11, 12, 14, 15]
C=CCOC(=O)C=CC(=O)OCC=C	C=CCOC(=O)C=CC(=O)OCC=C	0	[]
OC1=CC=C(C=C1)N2CCOCC2	Oc1ccc(N2CCOCC2)cc1	6	[1, 2, 3, 4, 5, 6]
CCCCCCCC[CH](O)C(O)=O	CCCCCCCCC(O)C(=O)O	0	[]
CC(C)(C)C1=CC=C(C=C1)C(O)=O	CC(C)(C)c1ccc(C(=O)O)cc1	6	[4, 5, 6, 7, 8, 9]
CCCC[CH](CC)COC(=O)C=C	CCCCC(CC)COC(=O)C=C	0	[]
C=CCOC1=NC(=NC(=N1)OCC=C)OCC=C	C=CCOc1nc(OCC=C)nc(OCC=C)n1	6	[4, 5, 6, 7, 8, 9]
CC(=C)CCC(C)=C[CH]1CC(=O)OC1=O	CC(=C)CCC(=CC1CC(=O)OC1=O)C	0	[]
CCOC(=O)CC(CC(=O)OCC)C(=O)OCC	CCOC(=O)CC(CC(=O)OCC)C(=O)OCC	0	[]
OC1=CC=CC(=C1)OC(=O)C2=CC=CC=C2	Oc1cc(OC(=O)c2ccccc2)ccc1	12	[1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15]
CC1=CC=C(C=N)C=C1	Cc1ccc(C=N)cc1	6	[1, 2, 3, 4, 7, 8]
C1CCC(CC1)NSC2=NC3=C(S2)C=CC=C3	C1CCC(NSc2nc3ccccc3s2)CC1	9	[8, 9, 10, 11, 12, 13, 14, 15, 16]
[O-][N+](=O)C1=CC(=C(NN=C2C(=O)NC3=C2C=CC=C3)C=C1)[N+]([O-])=O	[O-][N+](=O)c1cc([N+](=O)[O-])c(NN=C2C(=O)Nc3ccccc23)cc1	12	[3, 4, 5, 6, 13, 14, 15, 16, 17, 18, 19, 20]
C(NCC1=CC=CC=C1)C2=CC=CC=C2	C(NCc1ccccc1)c1ccccc1	12	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CC1=CC=C(C=C1N2C(=O)N(C2=O)C3=CC(=CC=C3C)N=C=O)N=C=O	O=C=Nc1ccc(C)c(N2C(=O)N(c3cc(N=C=O)ccc3C)C2=O)c1	12	[1, 2, 3, 4, 5, 6, 13, 14, 15, 16, 17, 18]
CCCCOCCOC(=O)CCCCC(=O)OCCOCCCC	CCCCOCCOC(=O)CCCCC(=O)OCCOCCCC	0	[]
CCCCCCCCCCCCCC(=O)OCCCC	CCCCCCCCCCCCCC(=O)OCCCC	0	[]
CCCCCCCCCCCCCCCC(=O)OCCCC	CCCCCCCCCCCCCCCC(=O)OCCCC	0	[]
O=C(O[Hg]C1=CC=CC=C1)C2=C(C=CC=C2)C(=O)O[Hg]C3=CC=CC=C3	O=C(O[Hg]c1ccccc1)c1ccccc1C(=O)O[Hg]c1ccccc1	18	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 20, 21, 22, 23, 24, 25]
CCCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCCCC	CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC	6	[9, 10, 11, 12, 13, 14]
CCCCCC[CH](CC=CCCCCCCCC(=O)OC)OC(C)=O	CCCCCCC(CC=CCCCCCCCC(=O)OC)OC(=O)C	0	[]
CCCCCC[CH](O)CC=CCCCCCCCC(=O)OCCOCCO	CCCCCCC(O)CC=CCCCCCCCC(=O)OCCOCCO	0	[]
CCCCCCCCCCCCCCCCCC(=O)OCCCC	CCCCCCCCCCCCCCCCCC(=O)OCCCC	0	[]
CCCCCC[CH](O)CC=CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCC=CC[CH](O)CCCCCC	CCCCCCC(O)CC=CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCC=CCC(O)CCCCCC	0	[]
CC(C)(C)C1CCC(O)(CC1)C#C	CC(C)(C)C1CCC(O)(C#C)CC1	0	[]
S=C(SSSSC(=S)N1CCCCC1)N2CCCCC2	C1CCN(C(=S)SSSSC(=S)N2CCCCC2)CC1	0	[]
CC1=C(NC(=N)NC2=C(C)C=CC=C2)C=CC=C1.OC3=C(OB4OC5=CC=CC=C5O4)C=CC=C3	Cc1ccccc1NC(=N)Nc1ccccc1C.Oc1ccccc1OB1Oc2ccccc2O1	24	[1, 2, 7, 8, 10, 11, 12, 13, 14, 15, 16, 17, 19, 20, 24, 25, 26, 27, 28, 29, 31, 32, 33, 34]
CCOCCOC(=O)C1=C(C=CC=C1)C(=O)OCCOCC	CCOCCOC(=O)c1ccccc1C(=O)OCCOCC	6	[8, 9, 10, 11, 12, 13]
O=C(NCSC1=NC2=CC=CC=C2S1)NCSC3=NC4=CC=CC=C4S3	O=C(NCSc1sc2ccccc2n1)NCSc1sc2ccccc2n1	18	[5, 6, 7, 8, 9, 10, 11, 12, 13, 17, 18, 19, 20, 21, 22, 23, 24, 25]
CC(C)C1=CC[CH]2C(=C1)CC[CH]3[C]2(C)CCC[C]3(C)C(O)=O	CC(C)C1=CCC2C(=C1)CCC1C(C)(C(=O)O)CCCC21C	0	[]
CC(C)C1=CCC2C(=C1)CCC3C2(C)CCCC3(C)C(O)=O.CC(C)(N)CO	CC(C)C1=CCC2C(=C1)CCC1C2(C)CCCC1(C)C(=O)O.CC(C)(N)CO	0	[]
CC(C)(C)OOC(=O)C=CC(=O)OOC(C)(C)C	CC(C)(C)OOC(=O)C=CC(=O)OOC(C)(C)C	0	[]
CCOC(=O)COC(=O)C1=C(C=CC=C1)C(=O)OC	CCOC(=O)COC(=O)c1ccccc1C(=O)OC	6	[9, 10, 11, 12, 13, 14]
CCCCCCCCCCCC(O)=O.OCC(O)CO	CCCCCCCCCCCC(=O)O.OCC(O)CO	0	[]
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC	CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC	0	[]
CCCCOCCOC(=O)C1=C(C=CC=C1)C(=O)OCCOCCCC	CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC	6	[10, 11, 12, 13, 14, 15]
CCCCCCCCCCCCCCCCCC(O)=O.CC(O)CO	CCCCCCCCCCCCCCCCCC(=O)O.OCC(C)O	0	[]
CCCCCCCCC=CCCCCCCCC(=O)OC[CH]1CCCO1	CCCCCCCCC=CCCCCCCCC(=O)OCC1CCCO1	0	[]
#CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.F[P](F)(F)(F)(F)F	CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.FP(F)(F)(F)(F)F	6	[20, 21, 22, 23, 24, 25]
OC=O	OC=O	0	[]
OC[S](O)=O	OCS(=O)O	0	[]
OC(=O)C(F)F	OC(=O)C(F)F	0	[]
COC(S)=S	COC(=S)S	0	[]
CCOC(S)=S	CCOC(=S)S	0	[]
CC(C)S(O)(=O)=O	CC(C)S(=O)(=O)O	0	[]
N#CCCC#N	N#CCCC#N	0	[]
CC(=O)C=C	CC(=O)C=C	0	[]
N[Cr](N)(SC#N)(SC#N)(SC#N)SC#N	N#CS[Cr](N)(N)(SC#N)(SC#N)SC#N	0	[]
CCCOC(N)=O	CCCOC(=O)N	0	[]
C[N+](C)(C)C	C[N+](C)(C)C	0	[]
CCN(CC)C(S)=S	CCN(CC)C(=S)S	0	[]
OC1=C(Cl)C(=C(O)C(=C1Cl)Cl)Cl	Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl	6	[1, 2, 4, 5, 7, 8]
OS(=O)(=O)C1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O	[O-][N+](=O)c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1	6	[4, 5, 6, 7, 8, 9]
NC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O	Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	6	[1, 2, 3, 4, 5, 6]
NC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	6	[1, 2, 4, 5, 6, 7]
OC(=O)C1=CC=C(C=C1)S(O)(=O)=O	OC(=O)c1ccc(S(=O)(=O)O)cc1	6	[3, 4, 5, 6, 7, 8]
OS(=O)(=O)C1=CC=CC(=C1)S(O)(=O)=O	OS(=O)(=O)c1cccc(S(=O)(=O)O)c1	6	[4, 5, 6, 7, 8, 9]
CC(C)CCOC(S)=S	CC(C)CCOC(=S)S	0	[]
CCCS(=O)(=O)CCC	CCCS(=O)(=O)CCC	0	[]
CC1=C(Br)C(=C(Br)C(=C1O)Br)Br	Cc1c(O)c(Br)c(Br)c(Br)c1Br	6	[1, 2, 4, 5, 7, 8]
O=C1NS(=O)(=O)C2=CC=CC=C12	O=C1NS(=O)(=O)c2ccccc12	6	[6, 7, 8, 9, 10, 11]
OS(=O)(=O)C1=C(C=O)C=CC=C1	OS(=O)(=O)c1ccccc1C=O	6	[4, 5, 8, 9, 10, 11]
CC1=C(Cl)C=CC(=C1)S(O)(=O)=O	Cc1cc(S(=O)(=O)O)ccc1Cl	6	[1, 2, 4, 5, 6, 7]
ON=CC1=C(O)C=C(O)C=C1	ON=Cc1ccc(O)cc1O	6	[3, 4, 6, 7, 9, 10]
CC1=CC=C(C=C1)[S](O)=O	Cc1ccc(S(=O)O)cc1	6	[1, 2, 3, 4, 5, 6]
CC(=O)OC[CH]1CCCO1	CC(=O)OCC1CCCO1	0	[]
CCCOCOCCC	CCCOCOCCC	0	[]
BrC1=C(Br)C(=C2C(=O)OC(=O)C2=C1Br)Br	Brc1c(Br)c(Br)c2C(=O)OC(=O)c2c1Br	6	[1, 2, 4, 5, 11, 12]
CCOC1=CC(=CC=C1)O	CCOc1cccc(O)c1	6	[3, 4, 5, 6, 7, 8]
CCCOC(=O)CCC(C)=O	CCCOC(=O)CCC(=O)C	0	[]
CC(C)OC(=O)C(=O)OC(C)C	CC(C)OC(=O)C(=O)OC(C)C	0	[]
CCCOC(=O)C(=O)OCCC	CCCOC(=O)C(=O)OCCC	0	[]
CC(=O)N=CC1=C(O)C=CC=C1	CC(=O)N=Cc1ccccc1O	6	[5, 6, 8, 9, 10, 11]
OC(=O)CNC(=S)NC1=CC=CC=C1	OC(=O)CNC(=S)Nc1ccccc1	6	[8, 9, 10, 11, 12, 13]
CC1=CC(=O)CC(C)(C)C1	CC1=CC(=O)CC(C)(C)C1	0	[]
OC(=O)C1=NC2=C(C=CC=C2)C=C1	OC(=O)c1nc2ccccc2cc1	10	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
OC1=C2C(=CC(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)O	Oc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
CC=CC1=CC2=C(OCO2)C=C1	CC=Cc1ccc2OCOc2c1	6	[3, 4, 5, 6, 10, 11]
CC(=O)OC1=CC(=CC=C1)OC(C)=O	CC(=O)Oc1cccc(OC(=O)C)c1	6	[4, 5, 6, 7, 8, 9]
CC(C)C1=CC=C(C=O)C=C1	CC(C)c1ccc(C=O)cc1	6	[3, 4, 5, 6, 9, 10]
CCC[CH](O)C1=CC=CC=C1	CCCC(O)c1ccccc1	6	[6, 7, 8, 9, 10, 11]
CCOC1=CC(=CC=C1)OCC	CCOc1cccc(OCC)c1	6	[3, 4, 5, 6, 7, 8]
CCCOC(=O)C=CC(=O)OCCC	CCCOC(=O)C=CC(=O)OCCC	0	[]
OC(=O)CCC(=O)OCC1=CC=CC=C1	OC(=O)CCC(=O)OCc1ccccc1	6	[9, 10, 11, 12, 13, 14]
O=C(OC[CH]1CCCO1)C2=CC=CC=C2	O=C(OCC1CCCO1)c1ccccc1	6	[10, 11, 12, 13, 14, 15]
CN(C)C1=CC=C(CC2=CC=C(C=C2)N(C)C)C=C1	CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1	12	[3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 17, 18]
C[CH](CCOC(C)=O)CCC=C(C)C	CC(=CCCC(C)CCOC(=O)C)C	0	[]
CCCOC(=O)CCCCC(=O)OCCC	CCCOC(=O)CCCCC(=O)OCCC	0	[]
OC(=O)C1=CC(=CC=C1O)N=NC2=CC=C(C=C2)[N+]([O-])=O	[O-][N+](=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1	12	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17]
OC1=C(O)C2=C(C=C1)C(=O)C3=C(C(=CC=C3O)O)C2=O	Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O	12	[1, 2, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15]
OC1=CC(=C(O)C2=C1C(=O)C3=C(C=CC=C3)C2=O)S(O)(=O)=O	Oc1cc(S(=O)(=O)O)c(O)c2C(=O)c3ccccc3C(=O)c12	12	[1, 2, 3, 4, 6, 7, 10, 11, 12, 13, 14, 15]
CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2	Cc1ccc(C(=O)c2ccccc2)cc1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(O)=O	CN(C)c1ccc(N=Nc2ccc(C(=O)O)cc2)cc1	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
C[CH]1[CH]2CC[C]3(C)C=CC(=O)C(=C3[CH]2OC1=O)C	CC1=C2C(C)(CCC3C(C)C(=O)OC23)C=CC1=O	0	[]
NC1=C2C=CC=CC2=C(C=C1)N=NC3=CC=C(C=C3)S(O)(=O)=O	Nc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)c2ccccc12	16	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 13, 14, 15, 16, 17, 18]
C1CC2=C(C=CC=C2)[CH]1C3=CC4=CC=CC=C4C3	C1CC(C2=Cc3ccccc3C2)c2ccccc12	12	[2, 3, 4, 5, 6, 7, 12, 13, 14, 15, 16, 17]
CCCCCCCCCCCC(=O)C1=CC=CC=C1	CCCCCCCCCCCC(=O)c1ccccc1	6	[13, 14, 15, 16, 17, 18]
OC1=C(I)C=C(C=C1I)C2(OC(=O)C3=C2C=CC=C3)C4=CC(=C(O)C(=C4)I)I	Oc1c(I)cc(C2(c3cc(I)c(O)c(I)c3)OC(=O)c3ccccc23)cc1I	18	[1, 2, 4, 5, 6, 7, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 24, 25]
OC(=O)C1=C(C=CC=C1)C2=C3C=C(I)C(=O)C(=C3OC4=C2C=C(I)C(=C4I)O)I	OC(=O)c1ccccc1c1c2cc(I)c(O)c(I)c2oc2c(I)c(=O)c(I)cc12	20	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 16, 17, 18, 19, 20, 21, 22, 24, 25]
O=C(OC1=CC(=CC=C1)OC(=O)C2=CC=CC=C2)C3=CC=CC=C3	O=C(Oc1cccc(OC(=O)c2ccccc2)c1)c1ccccc1	18	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
OC(=O)C1=C(C=CC=C1)C(C2=CC=C(O)C(=C2)S(O)(=O)=O)=C3C=CC(=O)C(=C3)S(O)(=O)=O	OC(=O)c1ccccc1C(=C1C=CC(=O)C(S(=O)(=O)O)=C1)c1ccc(O)c(S(=O)(=O)O)c1	12	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 15, 16]
CCCCCCCCCCCCCCCC(=O)OC[CH]1CCCO1	CCCCCCCCCCCCCCCC(=O)OCC1CCCO1	0	[]
CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)C3=CC(=CC=C3)[N+]([O-])=O	CN(C)c1ccc(C(c2cccc([N+](=O)[O-])c2)c2ccc(N(C)C)cc2)cc1	18	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 19, 20, 21, 22, 23, 24]
OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(Cl)N=CN=C23	OCC1OC(n2cnc3c(Cl)ncnc23)C(O)C1O	9	[13, 14, 15, 16, 17, 19, 20, 21, 22]
OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(S)N=CN=C23	OCC1OC(n2cnc3c(S)ncnc23)C(O)C1O	9	[13, 14, 15, 16, 17, 19, 20, 21, 22]
NC1=C2C=NN(C3=CC=C(C=C3)[N+]([O-])=O)C2=NC=N1	Nc1ncnc2n(c3ccc([N+](=O)[O-])cc3)ncc12	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 15, 16, 17, 18]
NC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)N	c1ccc(n2ncc3c(N)nc(N)nc23)cc1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
CCN(CC)CCNC1=C2C=NN(C3=CC=C(Cl)C=C3)C2=NC=N1	CCN(CC)CCNc1ncnc2c1cnn2c1ccc(Cl)cc1	15	[8, 9, 10, 11, 12, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23]
ClC1=CC=C(NC2=C3C=NN(C4=CC=CC=C4)C3=NC=N2)C=C1	Clc1ccc(Nc2c3c(n(c4ccccc4)nc3)ncn2)cc1	21	[1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
ClC1=CC=C(C=C1)N2N=CC3=C(NCCCN4CCOCC4)N=CN=C23	Clc1ccc(n2ncc3c(NCCCN4CCOCC4)ncnc23)cc1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 22, 23, 24, 25]
CN1C=NC2=C(O)N=C(O)N=C12	Cn1cnc2c(O)nc(O)nc12	9	[1, 2, 3, 4, 5, 7, 8, 10, 11]
CN1C=NC2=C(O)N=CN=C12	Cn1cnc2c(O)ncnc12	9	[1, 2, 3, 4, 5, 7, 8, 9, 10]
CNC1=C2C=NN(C3=CC=C(C)C=C3)C2=NC(=N1)C	CNc1nc(C)nc2n(c3ccc(C)cc3)ncc12	15	[2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17]
C[CH](CCC(Br)=C(C)C)[CH]1CC[C]2(C)C3=C(CC[C]12C)[C]4(C)CC[CH](O)C(C)(C)[CH]4CC3	CC(=C(Br)CCC(C)C1C2(C)C(C)(CC1)C1=C(C3(C)C(C(C)(C)C(O)CC3)CC1)CC2)C	0	[]
O=C1N(C2=NC=NN2)C(=O)C3=C1C=CC=C3	O=C1N(c2[nH]ncn2)C(=O)c2ccccc12	11	[3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15]
CC1=NN=C(C)N1NC(=O)NC2=CC=CC=C2	Cc1n(NC(=O)Nc2ccccc2)c(C)nn1	11	[1, 2, 3, 4, 6, 11, 12, 13, 14, 15, 16]
CC1=NN=C(C)N1NC(=O)C2=C(C=CC=C2)C(O)=O	Cc1nnc(C)n1NC(=O)c1ccccc1C(=O)O	11	[1, 2, 3, 4, 6, 10, 11, 12, 13, 14, 15]
NC1=NC(=NC(=N1)C2=CC=CC=C2)NS(=O)(=O)C3=CC=CC=C3	Nc1nc(NS(=O)(=O)c2ccccc2)nc(c2ccccc2)n1	18	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 17, 18, 19, 20, 21, 22]
CC1=NN=C(C)N1NC(=O)NC2=CC(=CC=C2)Cl	Cc1n(NC(=O)Nc2cccc(Cl)c2)c(C)nn1	11	[1, 2, 3, 4, 6, 11, 12, 13, 14, 15, 16]
OC1=NC(=C(S)C=N1)O	Oc1ncc(S)c(O)n1	6	[1, 2, 3, 4, 6, 7]
CCCNC1=C2C=NNC2=NC=N1	CCCNc1ncnc2[nH]ncc12	9	[4, 5, 6, 7, 8, 9, 10, 11, 12]
CCCNC1=C2C=NN(C)C2=NC=N1	CCCNc1ncnc2n(C)ncc12	9	[4, 5, 6, 7, 8, 10, 11, 12, 13]
CCCCNC1=C2C=NNC2=NC=N1	CCCCNc1ncnc2[nH]ncc12	9	[5, 6, 7, 8, 9, 10, 11, 12, 13]
CCCCNC1=C2C=NN(C)C2=NC=N1	CCCCNc1ncnc2n(C)ncc12	9	[5, 6, 7, 8, 9, 11, 12, 13, 14]
CC(C)NC1=C2C=NN(C)C2=NC=N1	CC(C)Nc1ncnc2n(C)ncc12	9	[4, 5, 6, 7, 8, 10, 11, 12, 13]
C(NC1=C2C=NNC2=NC=N1)C3=CC=CC=C3	C(Nc1ncnc2[nH]ncc12)c1ccccc1	15	[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
CC1=NC2=C(C=NN2C3=CC=CC=C3)C(=N1)NCC4=CC=CC=C4	Cc1nc(NCc2ccccc2)c2cnn(c3ccccc3)c2n1	21	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 18, 19, 20, 21, 22, 23]
CN1N=CC2=C(N)N=C(C)N=C12	Cn1ncc2c(N)nc(C)nc12	9	[1, 2, 3, 4, 5, 7, 8, 10, 11]
CN1N=CC2=C(O)N=C(N)N=C12	Cn1ncc2c(O)nc(N)nc12	9	[1, 2, 3, 4, 5, 7, 8, 10, 11]
ClC1=C2C=NNC2=NC=N1	Clc1ncnc2[nH]ncc12	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CSC1=C2C=NNC2=NC=N1	CSc1c2cn[nH]c2ncn1	9	[2, 3, 4, 5, 6, 7, 8, 9, 10]
COC1=C2C=NNC2=NC=N1	COc1c2cn[nH]c2ncn1	9	[2, 3, 4, 5, 6, 7, 8, 9, 10]
CCOC1=C2C=NNC2=NC=N1	CCOc1ncnc2[nH]ncc12	9	[3, 4, 5, 6, 7, 8, 9, 10, 11]
CC1=NNC2=C1N=CN=C2O	Cc1n[nH]c2c(O)ncnc12	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CC1=NNC2=C1N=CN=C2Cl	Cc1n[nH]c2c(Cl)ncnc12	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CC1=NNC2=C1N=CN=C2S	Cc1n[nH]c2c(S)ncnc12	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CC1=NNC2=C1N=CN=C2N	Cc1n[nH]c2c(N)ncnc12	9	[1, 2, 3, 4, 5, 6, 7, 8, 9]
CC1=NNC2=C(NCC3=CC=CO3)N=CN=C12	Cc1n[nH]c2c(NCc3occc3)ncnc12	14	[1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13, 14, 15, 16]
CN(C)C1=NC=NC2=C1NN=C2C	CN(C)c1ncnc2c(C)n[nH]c12	9	[3, 4, 5, 6, 7, 8, 9, 10, 11]
CC1=NNC2=C(NCC3=CC=CC=C3)N=CN=C12	Cc1n[nH]c2c(NCc3ccccc3)ncnc12	15	[1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
CN1C=NC2=C(Cl)N=CN=C12	Cn1cnc2c(Cl)ncnc12	9	[1, 2, 3, 4, 5, 7, 8, 9, 10]
CN(C)C1=C2N=CN(C)C2=NC=N1	CN(C)c1ncnc2n(C)cnc12	9	[3, 4, 5, 6, 7, 9, 10, 11, 12]
CCNC1=C2N=CN(C)C2=NC=N1	CCNc1ncnc2n(C)cnc12	9	[3, 4, 5, 6, 7, 9, 10, 11, 12]
CNC1=C2N=CN(C)C2=NC=N1	CNc1ncnc2n(C)cnc12	9	[2, 3, 4, 5, 6, 8, 9, 10, 11]
CSC1=C2C=NNC2=NC=N1	CSc1c2cn[nH]c2ncn1	9	[2, 3, 4, 5, 6, 7, 8, 9, 10]
CN1C=NC2=C1N=CN=C2NCC3=CC=CO3	Cn1cnc2c(NCc3occc3)ncnc12	14	[1, 2, 3, 4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16]
CC(C)NC1=C2N=CN(C)C2=NC=N1	CC(C)Nc1ncnc2n(C)cnc12	9	[4, 5, 6, 7, 8, 10, 11, 12, 13]
CCCNC1=C2N=CN(C)C2=NC=N1	CCCNc1ncnc2n(C)cnc12	9	[4, 5, 6, 7, 8, 10, 11, 12, 13]
COC1=CC=CC(=C1)[N+]([O-])=O	COc1cccc([N+](=O)[O-])c1	6	[2, 3, 4, 5, 6, 7]
C#CC1=CC=CC=C1	C#Cc1ccccc1	6	[2, 3, 4, 5, 6, 7]
Cl[Pt](Cl)(Cl)(Cl)(Cl)Cl	Cl[Pt](Cl)(Cl)(Cl)(Cl)Cl	0	[]
OCCNCCO	OCCNCCO	0	[]
COC1=CC=C(O)C=C1	COc1ccc(O)cc1	6	[2, 3, 4, 5, 7, 8]
OC(=O)C1=CC=C(O)C=C1	OC(=O)c1ccc(O)cc1	6	[3, 4, 5, 6, 8, 9]
CC1=C(O)C=CC(=C1)O	Cc1cc(O)ccc1O	6	[1, 2, 4, 5, 6, 7]
C[CH](O)CNC[CH](C)O	CC(O)CNCC(C)O	0	[]
CC(C)C1=C(O)C=C(C)C(=C1)Cl	CC(C)c1cc(Cl)c(C)cc1O	6	[3, 4, 6, 7, 9, 10]
CCC(C)(C)C1=CC=C(O)C=C1	CCC(C)(C)c1ccc(O)cc1	6	[5, 6, 7, 8, 10, 11]
CC(=O)NC1=C2C=CC(=CC2=CC=C1)O	CC(=O)Nc1cccc2cc(O)ccc12	10	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
CN(C)C1=CC=C(C=C1)C(C2=CC=C(O)C=C2)C3=CC=C(C=C3)N(C)C	CN(C)c1ccc(C(c2ccc(O)cc2)c2ccc(N(C)C)cc2)cc1	18	[3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 15, 16, 17, 18, 19, 20, 21, 22]
CN(C(C)=O)C1=CC=C(O)C=C1	CN(C(=O)C)c1ccc(O)cc1	6	[5, 6, 7, 8, 10, 11]
COC1=C(O)C=CC(=C1)C	COc1cc(C)ccc1O	6	[2, 3, 5, 6, 7, 8]
OC1=CC=C(Br)C=C1	Oc1ccc(Br)cc1	6	[1, 2, 3, 4, 6, 7]
CC1=C(Cl)C(=CC(=C1)O)C	Cc1cc(O)cc(C)c1Cl	6	[1, 2, 4, 5, 6, 7]
CC(C)(C)C1=C(O)C=CC(=C1)O	Oc1ccc(O)c(C(C)(C)C)c1	6	[4, 5, 7, 8, 9, 10]
CC(=O)C1=CC=C2C=CC=CC2=C1O	CC(=O)c1c(O)c2ccccc2cc1	10	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
CC=NO	CC=NO	0	[]
ClC1=CC(=O)OC1=O	ClC1=CC(=O)OC1=O	0	[]
NC1=C(O)C=CC(=C1)S(N)(=O)=O	Nc1cc(S(=O)(=O)N)ccc1O	6	[1, 2, 4, 5, 6, 7]
O=C1CCCCCN1	O=C1NCCCCC1	0	[]
NC1=CC(=C(O)C=C1)C(O)=O	Nc1ccc(O)c(C(=O)O)c1	6	[1, 2, 3, 4, 6, 7]
CC1=C(N)C=CC(=C1)Cl	Cc1cc(Cl)ccc1N	6	[1, 2, 4, 5, 6, 7]
BrC1=CC2=C(NC(=O)C2=O)C=C1	Brc1ccc2NC(=O)C(=O)c2c1	6	[1, 2, 3, 4, 10, 11]
C[CH](CSC1=NNC(=S)S1)C2=CC=CC=C2	CC(CSc1n[nH]c(=S)s1)c1ccccc1	11	[5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16]
CC1=CC=C2C=CC=C(Cl)C2=N1	Cc1ccc2c(n1)c(Cl)ccc2	10	[1, 2, 3, 4, 5, 6, 7, 8, 10, 11]
NC1=C2C=C(C=CC2=CC=C1)S(O)(=O)=O	Nc1cccc2c1cc(S(=O)(=O)O)cc2	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
NC1=C2C=CC(=CC2=CC=C1)S(O)(=O)=O	Nc1cccc2cc(S(=O)(=O)O)ccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
NC1=CC2=C(C=C1)C=C(C=C2)S(O)(=O)=O	Nc1ccc2cc(S(=O)(=O)O)ccc2c1	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
NC1=C2C=CC=CC2=C(C=C1O)S(O)(=O)=O	Nc1c(O)cc(S(=O)(=O)O)c2ccccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
NC1=CC=CC(=C1)N2N=C(CC2=O)C(O)=O	Nc1cccc(N2N=C(C(=O)O)CC2=O)c1	6	[1, 2, 3, 4, 5, 6]
CC(=O)NC1=C2C=CC(=CC2=CC=C1)O	CC(=O)Nc1cccc2cc(O)ccc12	10	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
NC1=CC=CC(=C1)S(=O)(=O)NC2=CC=CC=C2	Nc1cc(S(=O)(=O)Nc2ccccc2)ccc1	12	[1, 2, 3, 4, 5, 6, 11, 12, 13, 14, 15, 16]
CCOC1=CC=C2C=CC=CC2=C1N	CCOc1ccc2ccccc2c1N	10	[3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
OC(=O)C1=CC(=CC=C1O)N=NC2=CC=C(C=C2)[N+]([O-])=O	[O-][N+](=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1	12	[3, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17]
NC1=CC=C(NC(=O)C2=CC(=CC=C2)N)C=C1	Nc1ccc(NC(=O)c2cc(N)ccc2)cc1	12	[1, 2, 3, 4, 8, 9, 10, 11, 12, 13, 15, 16]
CN(C)C1=C(C)N(C)N(C2=CC=CC=C2)C1=O	CN(C)c1c(C)n(C)n(c2ccccc2)c1=O	11	[3, 4, 6, 8, 9, 10, 11, 12, 13, 14, 15]
[O-][N+](=O)C1=CC=CC2=C1C(=O)C3=C(C(=CC=C3)Cl)C2=O	[O-][N+](=O)c1cccc2C(=O)c3c(Cl)cccc3C(=O)c12	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
OC1=CC(=C(O)C2=C1C(=O)C3=C(C=CC=C3)C2=O)Cl	Oc1cc(Cl)c(O)c2C(=O)c3ccccc3C(=O)c12	12	[1, 2, 3, 4, 6, 7, 10, 11, 12, 13, 14, 15]
NC1=CC=CC2=C1C(=O)C3=C(C(=CC=C3)Cl)C2=O	Nc1cccc2C(=O)c3c(Cl)cccc3C(=O)c12	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
OS(=O)(=O)C1=CC2=C(C=C1)C(=O)C3=C(C=CC(=C3)S(O)(=O)=O)C2=O	O=C1c2ccc(S(=O)(=O)O)cc2C(=O)c2ccc(S(=O)(=O)O)cc12	12	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
OC1=C(O)C(=C(O)C2=C1C(=O)C3=C(C(=C(O)C(=C3O)S(O)(=O)=O)O)C2=O)S(O)(=O)=O	Oc1c(O)c(S(=O)(=O)O)c(O)c2C(=O)c3c(O)c(O)c(S(=O)(=O)O)c(O)c3C(=O)c12	12	[1, 2, 4, 5, 7, 8, 11, 12, 13, 14, 16, 17]
CC1=NC2=C(C=C1)C3=C(C=CC=C3)C=C2	Cc1ccc2c(n1)ccc1ccccc21	14	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]
CC1=C(N)C=C(C=C1NC(=O)C2=CC(=CC=C2)[N+]([O-])=O)S(O)(=O)=O	Cc1c(N)cc(S(=O)(=O)O)cc1NC(=O)c1cccc([N+](=O)[O-])c1	12	[1, 2, 4, 5, 6, 7, 11, 12, 13, 14, 15, 16]
OC(=O)C1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O	OC(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
OC(=O)C1=CC2=C(O)C3=C(C=CC=C3)C(=C2C=C1)O	OC(=O)c1ccc2c(O)c3ccccc3c(O)c2c1	14	[3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]
OC(=O)C1=CC=C(C=C1)C(=O)C2=C(C=CC=C2)C(O)=O	OC(=O)c1ccc(C(=O)c2ccccc2C(=O)O)cc1	12	[3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16]
NC1=CC(=CC2=CC(=C(N=NC3=CC=CC=C3)C(=C12)O)S(O)(=O)=O)S(O)(=O)=O	Nc1cc(S(=O)(=O)O)cc2c1c(O)c(N=Nc1ccccc1)c(S(=O)(=O)O)c2	16	[1, 2, 3, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16, 17, 18]
NC1=CC=CC(=C1)N=NC2=C(N)C=C(N)C=C2.NC3=CC(=C(C=C3)N=NC4=CC(=CC=C4)N=NC5=C(N)C=C(N)C=C5)N	Nc1cccc(N=Nc2ccc(N)cc2N)c1.Nc1ccc(N=Nc2cccc(N=Nc3ccc(N)cc3N)c2)c(N)c1	30	[1, 2, 3, 4, 5, 6, 9, 10, 12, 13, 15, 16, 18, 19, 20, 21, 22, 23, 26, 27, 28, 29, 30, 31, 34, 35, 37, 38, 40, 41]
CC(O)=O.CC1=C(N)C=CC(=C1)C(C2=CC=C(N)C=C2)=C3C=CC(=N)C=C3	CC(=O)O.Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)ccc1N	12	[5, 6, 8, 9, 10, 11, 13, 14, 15, 16, 18, 19]
CC(C)=C1CC[CH]2C(=C1)CC[CH]3[C]2(C)CCC[C]3(C)C(O)=O	CC(=C1CCC2C(=C1)CCC1C(C)(C(=O)O)CCCC21C)C	0	[]
CC(C)=C1CCC2C(=C1)CCC3C2(C)CCCC3(C)C(O)=O.CC(N)(CO)CO	CC(=C1C=C2CCC3C(C)(CCCC3(C)C(=O)O)C2CC1)C.OCC(N)(C)CO	0	[]
CCN(CC)C1=CC2=[N+](C3=CC=CC=C3)C4=CC(=CC=C4N=C2C=C1)N(CC)CC	CCN(CC)c1ccc2nc3ccc(N(CC)CC)cc3[n+](c3ccccc3)c2c1	20	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24]
CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(C=C2)=[N+](CC)CC)C3=C(C=C(C(=C3)O)S(O)(=O)=O)S([O-])(=O)=O	CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(O)c(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1	12	[5, 6, 7, 8, 9, 10, 23, 24, 25, 26, 27, 28]
CCN(CC)C1=CC=C(C=C1)C(C2=CC=CC=C2)=C3C=CC(C=C3)=[N+](CC)CC.OS([O-])(=O)=O	CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1.[O-]S(=O)(=O)O	12	[5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17]
CC1=C(N)C=CC(=C1)C(C2=CC=C(NC3=CC=CC=C3)C=C2)=C4C=CC(C=C4)=NC5=CC=CC=C5	Cc1cc(C(=C2C=CC(=Nc3ccccc3)C=C2)c2ccc(Nc3ccccc3)cc2)ccc1N	24	[1, 2, 4, 5, 6, 7, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 29, 30, 31, 32, 33, 34]
CC1=C(N)C=CC(=C1)C(O)(C2=CC=C(NC3=CC=CC=C3)C=C2)C4=CC=C(NC5=CC=C(C=C5)S(O)(=O)=O)C=C4	Cc1cc(C(O)(c2ccc(Nc3ccccc3)cc2)c2ccc(Nc3ccc(S(=O)(=O)O)cc3)cc2)ccc1N	30	[1, 2, 4, 5, 6, 7, 10, 11, 12, 13, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 28, 29, 30, 31, 32, 33, 38, 39]
CC1=CC(=CC=C1N=NC2=C(N)C3=C(C=CC=C3)C(=C2)S(O)(=O)=O)C4=CC(=C(C=C4)N=NC5=CC(=C6C=CC=CC6=C5N)S(O)(=O)=O)C	Cc1cc(c2ccc(N=Nc3cc(S(=O)(=O)O)c4ccccc4c3N)c(C)c2)ccc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1N	32	[1, 2, 3, 4, 5, 6, 9, 10, 12, 13, 14, 15, 16, 17, 18, 19, 24, 25, 26, 27, 28, 29, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41]
CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C2=CC=C(C=C2)C(C3=CC=CC=C3)=C4C=CC(C=C4)=[N+](CC)CC5=CC(=CC=C5)S(O)(=O)=O	CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2)cc1	24	[4, 5, 6, 7, 8, 9, 14, 15, 16, 17, 18, 19, 21, 22, 23, 24, 25, 26, 37, 38, 39, 40, 41, 42]
CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)C(=C3C=CC(C=C3)=[N+](CC)CC4=CC=CC=C4)C5=C(C=C(C(=C5)O)S(O)(=O)=O)S([O-])(=O)=O	CCN(Cc1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3ccccc3)C=C2)c2cc(O)c(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1	24	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38]
CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C2=CC=C(C=C2)C(=C3C=CC(C=C3)=[N+](CC)CC4=CC(=CC=C4)S(O)(=O)=O)C5=C(C=CC=C5)S([O-])(=O)=O	CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1	24	[4, 5, 6, 7, 8, 9, 14, 15, 16, 17, 18, 19, 31, 32, 33, 34, 35, 36, 41, 42, 43, 44, 45, 46]
CCN(CC)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(CC)CC3=CC(=CC=C3)S([O-])(=O)=O)=C4C=CC(C=C4)=[N+](CC)CC5=CC(=CC=C5)S(O)(=O)=O	CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)cc1	24	[5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17, 22, 23, 24, 25, 26, 27, 42, 43, 44, 45, 46, 47]
N(C1=CC=CC=C1)C2=CC3=C(C=C2)N=C4C=C(NC5=CC=CC=C5)C(=CC4=[N+]3C6=CC=CC=C6)NC7=CC=CC=C7.N(C8=CC=CC=C8)C9=CC%10=NC%11=C(C=C(NC%12=CC=CC=C%12)C(=C%11)NC%13=CC=CC=C%13)[N+](=C%10C=C9NC%14=CC=CC=C%14)C%15=CC=CC=C%15	c1ccc(Nc2ccc3nc4cc(Nc5ccccc5)c(Nc5ccccc5)cc4[n+](c4ccccc4)c3c2)cc1.c1ccc(Nc2cc3nc4cc(Nc5ccccc5)c(Nc5ccccc5)cc4[n+](c4ccccc4)c3cc2Nc2ccccc2)cc1	82	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 57, 58, 59, 60, 61, 62, 63, 64, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88]
NC[CH](O)C1=CC=CC=C1	NCC(O)c1ccccc1	6	[5, 6, 7, 8, 9, 10]
CC(C)(C1=CC=C(OC[CH]2CO2)C=C1)C3=CC=C(OC[CH]4CO4)C=C3	CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1	12	[3, 4, 5, 6, 13, 14, 15, 16, 17, 18, 25, 26]
CCCCCC(=O)OC	CCCCCC(=O)OC	0	[]
CCCCCCCC(O)=O	CCCCCCCC(=O)O	0	[]
CCCCCCCCCC(O)=O	CCCCCCCCCC(=O)O	0	[]
CCCCCCCCCCCC(O)=O	CCCCCCCCCCCC(=O)O	0	[]
CCCCCCCCCCCC(=O)OC	CCCCCCCCCCCC(=O)OC	0	[]
CCCCCCCCCCCCCC(O)=O	CCCCCCCCCCCCCC(=O)O	0	[]
CCCCCCCCCCCCCC(=O)OC	CCCCCCCCCCCCCC(=O)OC	0	[]
CCCCCCCCCCCCCCCC(O)=O	CCCCCCCCCCCCCCCC(=O)O	0	[]
OC1=C(O)C(=CC(=C1)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[CH]3O[CH](OC(=O)C4=CC(=C(O)C(=C4)OC(=O)C5=CC(=C(O)C(=C5)O)O)O)[CH](OC(=O)C6=CC(=C(O)C(=C6)OC(=O)C7=CC(=C(O)C(=C7)O)O)O)[CH](OC(=O)C8=CC(=C(O)C(=C8)OC(=O)C9=CC(=C(O)C(=C9)O)O)O)[CH]3OC(=O)C%10=CC(=C(O)C(=C%10)OC(=O)C%11=CC(=C(O)C(=C%11)O)O)O)O	Oc1cc(C(=O)Oc2cc(C(=O)OCC3OC(OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)C(OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)C(OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)C3OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c3)cc(O)c2O)cc(O)c1O	60	[1, 2, 4, 5, 6, 7, 11, 12, 13, 14, 15, 16, 31, 32, 33, 34, 36, 37, 41, 42, 43, 44, 46, 47, 56, 57, 58, 59, 61, 62, 66, 67, 68, 69, 71, 72, 81, 82, 83, 84, 86, 87, 91, 92, 93, 94, 96, 97, 106, 107, 108, 109, 111, 112, 116, 117, 118, 119, 121, 122]
[O-][N+](=O)C1=CC2=C(NN=C2)C=C1	[O-][N+](=O)c1ccc2[nH]ncc2c1	9	[3, 4, 5, 6, 7, 8, 9, 10, 11]
NC(N)=S	NC(=S)N	0	[]
OC1=C2C=CC=CC2=CC=C1N=O	Oc1c(N=O)ccc2ccccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
OC1=C(O)C(=CC=C1)O	Oc1cccc(O)c1O	6	[1, 2, 4, 5, 6, 7]
CN1C=NC2=C1C(=O)N(C)C(=O)N2C	Cn1cnc2n(C)c(=O)n(C)c(=O)c12	9	[1, 2, 3, 4, 5, 6, 8, 10, 12]
CCCCCC(=NO)C(C)=O	CCCCCC(=NO)C(=O)C	0	[]
C1=CC=C(C=C1)N2N=C3N(C2N3C4=CC=CC=C4)C5=CC=CC=C5	c1ccc(N2N=C3N(c4ccccc4)C2N3c2ccccc2)cc1	18	[0, 1, 2, 3, 4, 5, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
CN1C=NC2=C1C(=O)NC(=O)N2C	Cn1cnc2n(C)c(=O)[nH]c(=O)c12	9	[1, 2, 3, 4, 5, 6, 8, 9, 11]
COC1=CC(=CC=C1N=C=O)C2=CC=C(N=C=O)C(=C2)OC	COc1cc(c2ccc(N=C=O)c(OC)c2)ccc1N=C=O	12	[2, 3, 4, 5, 6, 7, 11, 12, 13, 14, 18, 19]
O=NC1=CC=C(NC2=CC=CC=C2)C=C1	O=Nc1ccc(Nc2ccccc2)cc1	12	[2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14]
CN(C)C1=CC=C(C=C1)C=C2SC(=S)NC2=O	CN(C)c1ccc(C=C2SC(=S)NC2=O)cc1	6	[3, 4, 5, 6, 7, 8]
CN(C)N=NC1=CC=C(C=C1)C2=CC=C(C=C2)N=NN(C)C	CN(C)N=Nc1ccc(c2ccc(N=NN(C)C)cc2)cc1	12	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
OC1=C(C=C2C=C(C=CC2=C1N=O)S(O)(=O)=O)S(O)(=O)=O	O=Nc1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12	10	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
OC(=O)C1=C(C=O)C=CC=C1	OC(=O)c1ccccc1C=O	6	[3, 4, 7, 8, 9, 10]
OC1=CC(=C(C=C1)N=NC2=CC(=CC=C2)[N+]([O-])=O)O	[O-][N+](=O)c1cccc(N=Nc2ccc(O)cc2O)c1	12	[1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14]
C[N+](C)(C)C1=CC=CC=C1	C[N+](C)(C)c1ccccc1	6	[4, 5, 6, 7, 8, 9]
OC1=C2C=CC=CC2=C(C=C1)N=NC3=CC=C(C=C3)[N+]([O-])=O	[O-][N+](=O)c1ccc(N=Nc2ccc(O)c3ccccc23)cc1	16	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 13, 14, 15, 16, 17, 18]
CC1=NN(C2=CC=C(C=C2)[N+]([O-])=O)C(=O)[CH]1[N+]([O-])=O	CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1[N+](=O)[O-]	6	[4, 5, 6, 7, 8, 9]
O=NN(CC1=CC=CC=C1)C2=CC=CC=C2	O=NN(Cc1ccccc1)c1ccccc1	12	[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
OC1=C(C=CC=C1)C2=NC3=CC=CC=C3S2	Oc1ccccc1c1sc2ccccc2n1	15	[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15]
CN(C)N=NC1=CC=C(C=C1)C2=CC=CC=C2	CN(C)N=Nc1ccc(c2ccccc2)cc1	12	[5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]
C1=CC=C(C=C1)N2N=C(N=[N+]2C3=CC=CC=C3)C4=CC=CC=C4	c1ccc(n2nc(c3ccccc3)n[n+]2c2ccccc2)cc1	23	[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
CC(C)C1=C(O)C=C(C)C(=C1)N=O	CC(C)c1cc(N=O)c(C)cc1O	6	[3, 4, 6, 7, 9, 10]
ON=C(C1=CC=CO1)C(=NO)C2=CC=CO2	ON=C(C(=NO)c1occc1)c1occc1	10	[3, 4, 5, 6, 7, 11, 12, 13, 14, 15]
COC(=O)C1=CC(=C(C=C1)C(=O)OC)[N+]([O-])=O	COC(=O)c1ccc(C(=O)OC)c([N+](=O)[O-])c1	6	[4, 5, 6, 7, 8, 9]
ON=CC1=C(O)C=CC=C1	ON=Cc1ccccc1O	6	[3, 4, 6, 7, 8, 9]
O=C(NNC1=CC=CC=C1)NNC2=CC=CC=C2	O=C(NNc1ccccc1)NNc1ccccc1	12	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17]
CC1=CC=C2N=C(SC2=C1S(O)(=O)=O)C3=CC=C(NN=NC4=CC=C(C=C4)C5=NC6=CC=C(C)C(=C6S5)S(O)(=O)=O)C=C3	Cc1ccc2nc(c3ccc(NN=Nc4ccc(c5sc6c(ccc(C)c6S(=O)(=O)O)n5)cc4)cc3)sc2c1S(=O)(=O)O	30	[1, 2, 3, 4, 5, 6, 7, 8, 9, 14, 15, 16, 17, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 34, 35, 36, 41, 42]
CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C	CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	0	[]
CCCCCCCCCCCCCCCCCCSC1=NNC(=S)S1	CCCCCCCCCCCCCCCCCCSc1n[nH]c(=S)s1	5	[19, 20, 21, 22, 24]
C=CC[N+]12CN3CN(CN(C3)C1)C2	C=CC[N+]12CN3CN(CN(C3)C1)C2	0	[]
O=C(NNC1=CC=CC=C1)NNC2=CC=CC=C2.O=C(NNC3=CC=CC=C3)N=NC4=CC=CC=C4	O=C(NNc1ccccc1)NNc1ccccc1.O=C(NNc1ccccc1)N=Nc1ccccc1	24	[4, 5, 6, 7, 8, 9, 12, 13, 14, 15, 16, 17, 22, 23, 24, 25, 26, 27, 30, 31, 32, 33, 34, 35]
NC1=CC=CC2=C(O)N=NC(=C12)O	Nc1cccc2c(O)nnc(O)c12	10	[1, 2, 3, 4, 5, 6, 8, 9, 10, 11]
CN1CCC[CH]1C2=CC=CN=C2	CN1CCCC1c1cccnc1	6	[7, 8, 9, 10, 11, 12]
